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

• ChemBase编号: 529030
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N[C@H](c1ncccc1C)C
• Canonical SMILES: C[C@@H](c1ncccc1C)Nc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C19H20N6/c1-12-5-3-8-22-17(12)13(2)23-19-15-10-21-11-16(15)24-18(25-19)14-6-4-7-20-9-14/h3-9,13,21H,10-11H2,1-2H3,(H,23,24,25)/t13-/m0/s1
• InChIKey: ALEJOGGIGJTVJW-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.292782
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32448605
• LogD (pH = 7.4): 2.022775
• Log P: 2.4634933
• 摩尔折射率: 109.2328 cm^3
• 极化性: 37.680527 Å^3
• 极化表面积: 75.62 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: 0.26
• LOG S: -0.85
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4