N-[2-(2,5-dimethylphenoxy)ethyl]-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 845410
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N(CCOc1cc(C)ccc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-4-5-15(2)18(10-14)27-9-7-23(3)20(26)17-12-22-24-13-16(6-8-25)11-21-19(17)24/h4-5,10-13,25H,6-9H2,1-3H3
• InChIKey: BALBLUQODXQJPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.7260275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1431656
• LogD (pH = 7.4): 2.143169
• Log P: 2.143169
• 摩尔折射率: 114.8509 cm^3
• 极化性: 38.794754 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.67
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 7