(3S)-3-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}azepan-2-one

• ChemBase编号: 752830
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C17H20N6O/c24-17-13(5-1-2-7-20-17)21-16-12-9-19-10-14(12)22-15(23-16)11-4-3-6-18-8-11/h3-4,6,8,13,19H,1-2,5,7,9-10H2,(H,20,24)(H,21,22,23)/t13-/m0/s1
• InChIKey: CMIZHTLILHHYJS-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}azepan-2-one
• IUPAC传统名: (3S)-3-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}azepan-2-one
• 别名: (3S)-3-[(2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]azepan-2-one

理论计算性质

JChem

• Acid pKa: 13.701411
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4046612
• LogD (pH = 7.4): 0.2859022
• Log P: 0.7258843
• 摩尔折射率: 102.455 cm^3
• 极化性: 35.05897 Å^3
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.81
• LOG S: -1.33
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 3