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

• ChemBase编号: 658183
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c2nc(c3c(n2)CNC3)NCCc2nc[nH]c2)c[nH]c2c1cccc2
• Canonical SMILES: [nH]1cnc(c1)CCNc1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N7/c1-2-4-16-13(3-1)14(9-23-16)19-25-17-10-20-8-15(17)18(26-19)22-6-5-12-7-21-11-24-12/h1-4,7,9,11,20,23H,5-6,8,10H2,(H,21,24)(H,22,25,26)
• InChIKey: CMXWHBSSEVGACZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.529068
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0446044
• LogD (pH = 7.4): 1.5144479
• Log P: 2.0309145
• 摩尔折射率: 112.7522 cm^3
• 极化性: 39.67419 Å^3
• 极化表面积: 94.31 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: 4
• Log P: 0.12
• LOG S: -2.12
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 5