1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carboxamide

• ChemBase编号: 774431
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(C(=O)N)CCC1)CC
• Canonical SMILES: CCc1cc(N2CCCC(C2)C(=O)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H23N5O/c1-4-13-8-14(20-7-5-6-12(9-20)15(17)22)21-16(18-13)10(2)11(3)19-21/h8,12H,4-7,9H2,1-3H3,(H2,17,22)
• InChIKey: MIYSJINTHMWPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carboxamide
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carboxamide
• 别名: 1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.02366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.748765
• LogD (pH = 7.4): 1.7490766
• Log P: 1.7490805
• 摩尔折射率: 96.3567 cm^3
• 极化性: 32.188293 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.54
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 3