N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 455286
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C20H23N5O/c1-15-4-2-10-24(14-15)17-7-5-16(6-8-17)13-22-20(26)18-12-19-21-9-3-11-25(19)23-18/h3,5-9,11-12,15H,2,4,10,13-14H2,1H3,(H,22,26)
• InChIKey: VZFGAPNBSGLSTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[4-(3-methylpiperidin-1-yl)benzyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.953852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8313565
• LogD (pH = 7.4): 3.1548212
• Log P: 3.1609952
• 摩尔折射率: 113.0315 cm^3
• 极化性: 38.120907 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.7
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4