1-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 644948
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c2nc(N3CC(C(=O)NC)CC3)c3c(n2)CNC3)c[nH]c2c1cccc2
• Canonical SMILES: CNC(=O)C1CCN(C1)c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N6O/c1-21-20(27)12-6-7-26(11-12)19-15-8-22-10-17(15)24-18(25-19)14-9-23-16-5-3-2-4-13(14)16/h2-5,9,12,22-23H,6-8,10-11H2,1H3,(H,21,27)
• InChIKey: NBVBNKDBYJLXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide
• 别名: 1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.579302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.10361361
• LogD (pH = 7.4): 1.5774435
• Log P: 2.0141397
• 摩尔折射率: 115.5882 cm^3
• 极化性: 41.174156 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.66
• LOG S: -2.59
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 3