1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 668819
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12c(nc(nc1N1CCC(N3CCCCC3)(C(=O)N)CC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)(C(=O)N)N2CCCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H27N7O/c1-13-21-15-14(12-20-23(15)2)16(22-13)24-10-6-18(7-11-24,17(19)26)25-8-4-3-5-9-25/h12H,3-11H2,1-2H3,(H2,19,26)
• InChIKey: YJFNLSMMXLGWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.684544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0346658
• LogD (pH = 7.4): -0.14062478
• Log P: 0.77032834
• 摩尔折射率: 112.8122 cm^3
• 极化性: 38.398026 Å^3
• 极化表面积: 93.17 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: 1
• Log P: -0.59
• LOG S: -2.61
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3