3-{[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl](methyl)amino}-N-methylpropanamide

• ChemBase编号: 448704
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2nc(c3c(n2)CNC3)N(CCC(=O)NC)C)c[nH]c2c1cccc2
• Canonical SMILES: CNC(=O)CCN(c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H22N6O/c1-20-17(26)7-8-25(2)19-14-9-21-11-16(14)23-18(24-19)13-10-22-15-6-4-3-5-12(13)15/h3-6,10,21-22H,7-9,11H2,1-2H3,(H,20,26)
• InChIKey: ZMTOFRSNBNLLLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.580368
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.17358391
• LogD (pH = 7.4): 1.5078745
• Log P: 1.9453976
• 摩尔折射率: 112.7453 cm^3
• 极化性: 40.064194 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.95
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5