N-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 675248
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c12n(nc(c1)C(=O)N1CC(CNC(=O)c3cnccc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C21H24N6O2/c1-14-9-15(2)27-19(24-14)10-18(25-27)21(29)26-8-4-5-16(13-26)11-23-20(28)17-6-3-7-22-12-17/h3,6-7,9-10,12,16H,4-5,8,11,13H2,1-2H3,(H,23,28)
• InChIKey: SSQYAPMFMDFFEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]piperidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.831321
• LogD (pH = 7.4): 0.8363658
• Log P: 0.8364307
• 摩尔折射率: 120.073 cm^3
• 极化性: 40.63823 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: -0.04
• LOG S: -3.34
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 4