CAS 911417-26-0 1H-Indazole-1-carboxylic acid, 5-[[2-(3-hydroxyphenyl)-4-quinazolinyl]amino]-, 1,1-dimethylethyl ester (HCID 56949454)

기본 정보

CAS: 911417-26-0
표준 SMILES: CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(O)c4)nc4ccccc34)ccc21
InChIKey: ZQJFYAJEBJLURU-UHFFFAOYSA-N
분자식: C26H23N5O3
평균 분자량: 453.5 g/mol
단동위원소 질량: 453.1800896

이름 및 식별자

우선 이름: 1H-Indazole-1-carboxylic acid, 5-[[2-(3-hydroxyphenyl)-4-quinazolinyl]amino]-, 1,1-dimethylethyl ester
IUPAC: tert-butyl 5-[[2-(3-hydroxyphenyl)quinazolin-4-yl]amino]indazole-1-carboxylate
현지명: 1H-인다졸-1-카르복실산,5-[[2-(3-히드록시페닐)-4-퀴나졸리닐]a미노]-,1,1-디메틸에틸에스테르
영어명: tert-Butyl 5-((2-(3-hydroxyphenyl)quinazolin-4-yl)amino)-1H-indazole-1-carboxylate
분자식: C26H23N5O3
분자량: 453.49

이름 및 동의어

911417-26-0tert-Butyl 5-((2-(3-hydroxyphenyl)quinazolin-4-yl)amino)-1H-indazole-1-carboxylate1H-Indazole-1-carboxylic acid, 5-[[2-(3-hydroxyphenyl)-4-quinazolinyl]amino]-, 1,1-dimethylethyl estertert-butyl 5-[[2-(3-hydroxyphenyl)quinazolin-4-yl]amino]indazole-1-carboxylate1,1-Dimethylethyl 5-[[2-(3-hydroxyphenyl)-4-quinazolinyl]amino]-1H-indazole-1-carboxylatetert-Butyl 5-{[2-(3-hydroxyphenyl)quinazolin-4-yl]amino}-1H-indazole-1-carboxylateBesudil impurity 18Belumosudil Impurity N19BC8CE5HQ6SCHEMBL877451SCHEMBL31484236SCHEMBL31484237

이름 더 보기

1H-인다졸-1-카르복실산,5-[[2-(3-히드록시페닐)-4-퀴나졸리닐]a미노]-,1,1-디메틸에틸에스테르Belumosudil Impurity 20

ZQJFYAJEBJLURU-UHFFFAOYSA-NC26H23N5O3DTXSID501123214CS-M2495MFCD28347542AKOS037650333CS-14653F789725

물성

구조 계산 물성

XLogP: 5.6
극성 표면적: 102 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 5
무거운 원자 수: 34
형식 전하: 0
복잡도: 715

물리화학적 성질

끓는 점: 602.7 · 602.7±65.0 °C(Predicted)
밀도: 1.32 · 1.32±0.1 g/cm3(Predicted)
산도 계수 (pKa): 9.2 · 9.20±0.10(Predicted)
InChI: InChI=1S/C26H23N5O3/c1-26(2,3)34-25(33)31-22-12-11-18(13-17(22)15-27-31)28-24-20-9-4-5-10-21(20)29-23(30-24)16-7-6-8-19(32)14-16/h4-15,32H,1-3H3,(H,28,29,30)
InChIKey: ZQJFYAJEBJLURU-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)C2=C(C=C(NC3=C4C(=NC(C5=CC=CC(O)=C5)=N3)C=CC=C4)C=C2)C=N1