3-cyclobutyl-4-[(1s,4s)-4-aminocyclohexyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 830301
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1c([nH]n2)C1CCC1
• InChI: InChI=1S/C16H24N4O/c17-11-6-4-9(5-7-11)12-8-13(21)18-16-14(12)15(19-20-16)10-2-1-3-10/h9-12H,1-8,17H2,(H2,18,19,20,21)/t9-,11+,12?
• InChIKey: DOVGFVXOONLUGQ-XTZNWAQTSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-4-[(1s,4s)-4-aminocyclohexyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-cyclobutyl-4-[(1s,4s)-4-aminocyclohexyl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: rac-4-(cis-4-aminocyclohexyl)-3-cyclobutyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.562604
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1498052
• LogD (pH = 7.4): -0.8637388
• Log P: 1.6650398
• 摩尔折射率: 84.1569 cm^3
• 极化性: 31.535666 Å^3
• 极化表面积: 83.8 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: 3
• 质子供体: 3
• Log P: 1.78
• LOG S: -2.83
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 2