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

• ChemBase编号: 571196
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(Cc1nc2c([nH]1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)CN(c1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C21H21N7/c1-13-5-6-16-17(8-13)25-19(24-16)12-28(2)21-15-10-23-11-18(15)26-20(27-21)14-4-3-7-22-9-14/h3-9,23H,10-12H2,1-2H3,(H,24,25)
• InChIKey: QPCSKVMUZIMEHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.683332
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.83920616
• LogD (pH = 7.4): 2.7125592
• Log P: 3.1523156
• 摩尔折射率: 119.8903 cm^3
• 极化性: 42.915718 Å^3
• 极化表面积: 82.62 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: 1.59
• LOG S: -2.26
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4