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

• ChemBase编号: 793509
• 分子式: C20H19N7
• 平均质量: 357.41176
• 单一同位素质量: 357.17019364
• SMILES: c1(c2nc(c3c(n2)CNC3)NCc2ncc(nc2)C)c[nH]c2c1cccc2
• Canonical SMILES: Cc1cnc(cn1)CNc1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N7/c1-12-6-23-13(7-22-12)8-25-19-16-9-21-11-18(16)26-20(27-19)15-10-24-17-5-3-2-4-14(15)17/h2-7,10,21,24H,8-9,11H2,1H3,(H,25,26,27)
• InChIKey: SNIOQUANSGTFAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.584051
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.36424807
• LogD (pH = 7.4): 1.3186392
• Log P: 1.7591172
• 摩尔折射率: 115.3757 cm^3
• 极化性: 41.067715 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.1
• LOG S: -2.02
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 4