1,5-Dimethyl N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-L-glutamate

HCID 136120839

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 155405-81-5
표준 SMILES: COC(=O)CC[C@H](NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)OC
InChIKey: WWYZIXUUERDREV-HNNXBMFYSA-N
분자식: C22H25N5O6
평균 분자량: 455.5 g/mol

이름 및 식별자

우선 이름: 1,5-Dimethyl N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-L-glutamate
IUPAC: dimethyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
영어명: N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid 1,5-dimethyl ester
분자식: C22H25N5O6
분자량: 455.46

이름 및 동의어

155405-81-51,5-Dimethyl N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamate1,5-Dimethyl N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-L-glutamateRefChem:221309Pemetrexed Methyl EsterPemetrexed Dimethyl Ester1,5-DIMETHYL (2S)-2-{[4-(2-{2-AMINO-4-OXO-1H,7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}ETHYL)PHENYL]FORMAMIDO}PENTANEDIOATEN-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid dimethyl esterN-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic Acid 1,5-Dimethyl EsterDimethyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioatedimethyl (4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoyl)-L-glutamate1,5-DIMETHYL (2S)-2-[[4-(2-[2-AMINO-4-OXO-1H,7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL]ETHYL)PHENYL]FORMAMIDO]PENTANEDIOATE

이름 더 보기

Pemetrexed Impurity 21(Pemetrexed Dimethyl Ester)(E)-4-(4-((2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)imino)butyl)benzoic acid4-[2-(2-Amino-4-oxo-4,7-Dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-yl)ethyl]benzoic acid diethyl ester sulfonateimethyl(2R)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioatedimethyl (2R)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate

L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-, 1,5-dimethyl ester; L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-, dimethyl ester (9CI); 1H-Pyrrolo[2,3-d]pyrimidine, L-glutamic acid deriv.Pemetrexed Impurity 127M95QXL9U8JPemetrexed Dimethyl Ester, S-SCHEMBL1236538SCHEMBL8855178SCHEMBL14329882TQP1621

데이터베이스 식별자

CAS: 155405-81-5
PubChem CID: 136120839
UNII: M95QXL9U8J
Nikkaji: J527.332C

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 165 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 7
회전 가능 결합 수: 11
무거운 원자 수: 33
형식 전하: 0
복잡도: 779

물리화학적 성질

녹는점: 85 °C · >85°C (Subl.)
밀도: 1.43 · 1.43±0.1 g/cm3(Predicted)
저장 조건: Refrigerator
용해도: 디메틸포름아미드, DMSO, 메탄올 에 용해됨
산도 계수 (pKa): 13.01 · 13.01±0.46(Predicted)
물리적 상태: 고체
색상: 녹색
주요 응용: 소분자 약용

화학적 성질

Brown Solid

안전 및 규제

안전 데이터

wgk: WGK 3
Hazard Classifications: Muta. 2Repr. 1ASkin Irrit. 2STOT RE 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects