6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 841231
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1c(c2c([nH]1)cccc2)Cl)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CN(C2)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C17H17ClN4O/c1-10-19-14-8-22(7-12(14)17(23)21(10)2)9-15-16(18)11-5-3-4-6-13(11)20-15/h3-6,20H,7-9H2,1-2H3
• InChIKey: NVPHLXXIQMTMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(3-chloro-1H-indol-2-yl)methyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.217643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2542232
• LogD (pH = 7.4): 1.5536065
• Log P: 1.5591387
• 摩尔折射率: 91.5879 cm^3
• 极化性: 35.751427 Å^3
• 极化表面积: 51.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.68
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2