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

• ChemBase编号: 670860
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c2nc(c3c(n2)CNC3)N(Cc2c(n(nc2)C)C)C)c[nH]c2c1cccc2
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H23N7/c1-13-14(8-24-28(13)3)12-27(2)21-17-9-22-11-19(17)25-20(26-21)16-10-23-18-7-5-4-6-15(16)18/h4-8,10,22-23H,9,11-12H2,1-3H3
• InChIKey: OERQNMLWWJDQEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8940856
• LogD (pH = 7.4): 2.575298
• Log P: 3.0118566
• 摩尔折射率: 133.9081 cm^3
• 极化性: 43.269695 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.15
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4