1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 382146
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(nc(cc1N1CCC(C(=O)NCc3ncccc3)CC1)C)cc(n2)C
• Canonical SMILES: O=C(C1CCN(CC1)c1cc(C)nc2n1nc(c2)C)NCc1ccccn1
• InChI: InChI=1S/C20H24N6O/c1-14-12-19(26-18(23-14)11-15(2)24-26)25-9-6-16(7-10-25)20(27)22-13-17-5-3-4-8-21-17/h3-5,8,11-12,16H,6-7,9-10,13H2,1-2H3,(H,22,27)
• InChIKey: LDCYJCSUICXWKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.88566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1728011
• LogD (pH = 7.4): 1.1909282
• Log P: 1.1911645
• 摩尔折射率: 113.6728 cm^3
• 极化性: 39.11527 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.24
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4