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

• ChemBase编号: 701575
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: n1n(c2c(c1CNc1nc(nc3c1CNC3)c1ccncc1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1nc(nc3c1CNC3)c1ccncc1)nn2C
• InChI: InChI=1S/C21H21N7/c1-13-3-4-19-15(9-13)18(27-28(19)2)12-24-21-16-10-23-11-17(16)25-20(26-21)14-5-7-22-8-6-14/h3-9,23H,10-12H2,1-2H3,(H,24,25,26)
• InChIKey: MHIBHRSUFYARIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.77008
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47719285
• LogD (pH = 7.4): 2.1648636
• Log P: 2.6107888
• 摩尔折射率: 132.1269 cm^3
• 极化性: 42.82651 Å^3
• 极化表面积: 80.55 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: 2
• Log P: 0.92
• LOG S: -1.69
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4