6-(2-hydroxyethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 415065
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C20H22N4O2/c1-23(18-8-4-6-15-5-2-3-7-16(15)18)20(26)17-12-22-24-13-14(9-10-25)11-21-19(17)24/h2-3,5,7,11-13,18,25H,4,6,8-10H2,1H3
• InChIKey: RIMOQCGJTVTNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.726036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1855392
• LogD (pH = 7.4): 2.1855426
• Log P: 2.1855426
• 摩尔折射率: 111.0107 cm^3
• 极化性: 37.44922 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.81
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4