[1-amino-1-[4-({(5-chloromethoxy-1-pyrimidin-2-yl-1H-[1,2,4]triazol-3-yl)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}amino)phenyl]methylidene]carbamic acid 2,2-dimethylpropyl ester

HCID 67470504

기본 정보

표준 SMILES
COc1cc(OCCO)c(F)c(C(Nc2ccc(C(N)=NC(=O)OCC(C)(C)C)cc2)c2nc(OCCl)n(-c3ncccn3)n2)c1
InChIKey
IYADVSYMBWFGGC-UHFFFAOYSA-N
분자식
C30H34ClFN8O6
평균 분자량
657.1 g/mol
단동위원소 질량
656.2273867

이름 및 식별자

우선 이름
[1-amino-1-[4-({(5-chloromethoxy-1-pyrimidin-2-yl-1H-[1,2,4]triazol-3-yl)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}amino)phenyl]methylidene]carbamic acid 2,2-dimethylpropyl ester
IUPAC
2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate

이름 및 동의어

IYADVSYMBWFGGC-UHFFFAOYSA-N[1-amino-1-[4-({(5-chloromethoxy-1-pyrimidin-2-yl-1H-[1,2,4]triazol-3-yl)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}amino)phenyl]methylidene]carbamic acid 2,2-dimethylpropyl ester

데이터베이스 식별자

PubChem CID
67470504

물성

구조 계산 물성

XLogP
5.5
극성 표면적
181 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
12
회전 가능 결합 수
15
무거운 원자 수
46

관련 반응

11건

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