N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 601000
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)O)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)CCN1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-3-24(13-12-23-10-4-5-11-23)20(26)17-14-21-18(22-19(17)25)16-8-6-15(2)7-9-16/h6-9,14H,3-5,10-13H2,1-2H3,(H,21,22,25)
• InChIKey: VCRZCMXOHOHDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-2-(4-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.816321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1888914
• LogD (pH = 7.4): 2.9768653
• Log P: 3.8693652
• 摩尔折射率: 114.6495 cm^3
• 极化性: 39.552166 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.82
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6