6-(2-hydroxyethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 458289
• 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(C(Cc1c(OC)cccc1)C)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N(C(Cc1ccccc1OC)C)C
• InChI: InChI=1S/C20H24N4O3/c1-14(10-16-6-4-5-7-18(16)27-3)23(2)20(26)17-12-22-24-13-15(8-9-25)11-21-19(17)24/h4-7,11-14,25H,8-10H2,1-3H3
• InChIKey: BXANTTBYOPSGTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.726028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7443112
• LogD (pH = 7.4): 1.7443146
• Log P: 1.7443146
• 摩尔折射率: 114.4659 cm^3
• 极化性: 38.943005 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: -0.64
• LOG S: -2.65
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 7