1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 389093
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnc2n(c1C)ncc2)NCc1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-14-17(13-22-18-5-9-24-26(14)18)20(28)25-10-6-15(7-11-25)19(27)23-12-16-4-2-3-8-21-16/h2-5,8-9,13,15H,6-7,10-12H2,1H3,(H,23,27)
• InChIKey: SNHMIABYMWZIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.84234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21062228
• LogD (pH = 7.4): 0.22841111
• Log P: 0.22864304
• 摩尔折射率: 114.8294 cm^3
• 极化性: 39.081078 Å^3
• 极化表面积: 92.49 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: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.29
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 4