N-methyl-6-oxo-4-[(1s,4s)-4-aminocyclohexyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 602797
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c12c(NC(=O)CC2[C@@H]2CC[C@H](N)CC2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C14H21N5O2/c1-16-14(21)12-11-9(7-2-4-8(15)5-3-7)6-10(20)17-13(11)19-18-12/h7-9H,2-6,15H2,1H3,(H,16,21)(H2,17,18,19,20)/t7-,8+,9?
• InChIKey: GFLJTASFRQZGBP-JVHMLUBASA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-4-[(1s,4s)-4-aminocyclohexyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-4-[(1s,4s)-4-aminocyclohexyl]-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: rac-4-(cis-4-aminocyclohexyl)-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7896404
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.202043
• LogD (pH = 7.4): -2.2556024
• Log P: -1.7760097
• 摩尔折射率: 79.7557 cm^3
• 极化性: 29.71025 Å^3
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.41
• LOG S: -2.29
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 2