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

• ChemBase编号: 846380
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c12c(cnn1C1CCN(CC1)C)C(CC(=O)N2)[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1cnn2C1CCN(CC1)C
• InChI: InChI=1S/C18H29N5O/c1-22-8-6-14(7-9-22)23-18-16(11-20-23)15(10-17(24)21-18)12-2-4-13(19)5-3-12/h11-15H,2-10,19H2,1H3,(H,21,24)/t12-,13+,15?
• InChIKey: JOGFJGYOTOUVEQ-NNQSOWQGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2817335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.5869346
• LogD (pH = 7.4): -3.592028
• Log P: 0.45556268
• 摩尔折射率: 106.8197 cm^3
• 极化性: 36.74286 Å^3
• 极化表面积: 76.18 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: 2
• Log P: 0.21
• LOG S: -3.11
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 2