6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 622221
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(cnn1cc(c1cc(cc(c1)CCC1NCCCC1)O)cn2)C(=O)N
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cnc2n(c1)ncc2C(=O)N
• InChI: InChI=1S/C20H23N5O2/c21-19(27)18-11-24-25-12-15(10-23-20(18)25)14-7-13(8-17(26)9-14)4-5-16-3-1-2-6-22-16/h7-12,16,22,26H,1-6H2,(H2,21,27)
• InChIKey: WXSGFZHPWKUFEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.675909
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1781493
• LogD (pH = 7.4): -0.61826134
• Log P: 1.2676486
• 摩尔折射率: 114.3853 cm^3
• 极化性: 40.39115 Å^3
• 极化表面积: 105.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.19
• LOG S: -2.76
• 极化表面积: 105.54 Å^2
• 可自由旋转的化学键: 5