1-cyclohexyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine-4-carboxamide

• ChemBase编号: 656018
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12n(ncc1CNC(=O)C1CCN(CC1)C1CCCCC1)cccn2
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C19H27N5O/c25-19(21-13-16-14-22-24-10-4-9-20-18(16)24)15-7-11-23(12-8-15)17-5-2-1-3-6-17/h4,9-10,14-15,17H,1-3,5-8,11-13H2,(H,21,25)
• InChIKey: VPEFSRHVQHJXMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.337338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5850688
• LogD (pH = 7.4): -0.75870675
• Log P: 1.883484
• 摩尔折射率: 108.4313 cm^3
• 极化性: 37.601162 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.96
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4