1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 387163
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12n(nc(c1)C(=O)N1CCC(c3ncc(cc3)C)(CC1)O)c(cc(n2)C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C20H23N5O2/c1-13-4-5-17(21-12-13)20(27)6-8-24(9-7-20)19(26)16-11-18-22-14(2)10-15(3)25(18)23-16/h4-5,10-12,27H,6-9H2,1-3H3
• InChIKey: APDFCOYSMDJBCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.397559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1970533
• LogD (pH = 7.4): 1.3139141
• Log P: 1.3156476
• 摩尔折射率: 112.7534 cm^3
• 极化性: 38.32879 Å^3

Provided by Chembridge

• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.97