N-(4-((1-(2-fluorobenzyl)-3-(cyclopropylmethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)phenyl)-1-methyl-1H-pyrazole-4-sulfonamide

HCID 10482987
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기본 정보

표준 SMILES
Cn1cc(S(=O)(=O)Nc2ccc(Cc3nc4c([nH]3)c(=O)n(Cc3ccccc3F)c(=O)n4CC3CC3)cc2)cn1
InChIKey
VCKLIWXLPHUGCX-UHFFFAOYSA-N
분자식
C27H26FN7O4S
평균 분자량
563.6 g/mol
단동위원소 질량
563.17510167

이름 및 식별자

우선 이름
N-(4-((1-(2-fluorobenzyl)-3-(cyclopropylmethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)phenyl)-1-methyl-1H-pyrazole-4-sulfonamide
IUPAC
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide

이름 및 동의어

CHEMBL243134VCKLIWXLPHUGCX-UHFFFAOYSA-NBDBM502140031-Methyl-1H-pyrazole-4-sulfonic acid {4-[3-cyclopropylmethyl-1-(2-fluoro-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-amideN-(4-((1-(2-fluorobenzyl)-3-(cyclopropylmethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)phenyl)-1-methyl-1H-pyrazole-4-sulfonamide

데이터베이스 식별자

PubChem CID
10482987
ChEMBL
CHEMBL243134

물성

구조 계산 물성

XLogP
2.7
극성 표면적
142 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
8
회전 가능 결합 수
9
무거운 원자 수
40

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