1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
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기본 정보
- CAS
628279-02-7- 표준 SMILES
C=CCn1c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc2n(CCCC)c1=O- InChIKey
XFOWZKUTPKXWIE-UHFFFAOYSA-N- 분자식
- C21H25N5O3
- 평균 분자량
- 395.5 g/mol
- 단동위원소 질량
- 395.19573968
이름 및 식별자
- 우선 이름
- 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
- IUPAC
- N-[4-[(3-butyl-2,6-dioxo-1-prop-2-enyl-7H-purin-8-yl)methyl]phenyl]acetamide
- 영어명
- N-[4-(1-Allyl-3-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl)phenyl]acetamide
- 분자식
- C21H25N5O3
- 분자량
- 395.46
이름 및 동의어
1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINEN-(4-{[3-butyl-2,6-dioxo-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}phenyl)acetamideN-(4-((3-butyl-2,6-dioxo-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)phenyl)acetamideRefChem:429099628279-02-7N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YLMETHYL)PHENYL]ACETAMIDEN-[4-[(3-butyl-2,6-dioxo-1-prop-2-enyl-7H-purin-8-yl)methyl]phenyl]acetamideN-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YLMETHYL)-PHENYL]-ACETAMIDEN-[4-[[3-Butyl-2,3,6,9-tetrahydro-2,6-dioxo-1-(2-propen-1-yl)-1H-purin-8-yl]methyl]phenyl]acetamideXFOWZKUTPKXWIE-UHFFFAOYSA-N5JVX56QVT5TSX
이름 더 보기
Acetamide, N-[4-[[3-butyl-2,3,6,9-tetrahydro-2,6-dioxo-1-(2-propen-1-yl)-1H-purin-8-yl]methyl]phenyl]-
CHEMBL120293SCHEMBL39774801m51DB03267FA17305PD007135DB-266032NS00071275
데이터베이스 식별자
- CAS
628279-02-7- PubChem CID
- 447076
- ChEMBL
CHEMBL120293- UNII
- 5JVX56QVT5
- Nikkaji
- J2.025.857H
물성
구조 계산 물성보충 중
- XLogP
- 2.6
- 극성 표면적
- 98.4 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 632
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 밀도
- 1.254 · 1.254±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.16 · 9.16±0.10(Predicted)
화학 및 산업
응용 분야
용도N-[4-(1-Allyl-3-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl)phenyl]acetamide is used for the preparation of amide-substituted xanthine derivatives as phosphoenolpyruvate carboxykinase inhibitors with gluconeogenesis modulating activity for treating type 2 diabetes.
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