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

• ChemBase编号: 772589
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c2nc(c3c(n2)CNC3)N2CC(C(=O)N)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)C1CCCN(C1)c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N6O/c21-18(27)12-4-3-7-26(11-12)20-15-8-22-10-17(15)24-19(25-20)14-9-23-16-6-2-1-5-13(14)16/h1-2,5-6,9,12,22-23H,3-4,7-8,10-11H2,(H2,21,27)
• InChIKey: AUKBHENWAKSWAP-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]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• 别名: 1-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.581771
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.08103381
• LogD (pH = 7.4): 1.7620909
• Log P: 2.198792
• 摩尔折射率: 115.2925 cm^3
• 极化性: 41.174156 Å^3
• 极化表面积: 99.93 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: -0.36
• LOG S: -2.85
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 3