2-ethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 499169
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(c1cnc(nc1)CC)NC(c1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(NC(=O)c1cnc(nc1)CC)C
• InChI: InChI=1S/C18H23N3O4/c1-6-16-19-9-13(10-20-16)18(22)21-11(2)12-7-14(23-3)17(25-5)15(8-12)24-4/h7-11H,6H2,1-5H3,(H,21,22)
• InChIKey: XEFXIONVKKFMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.273222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7650228
• LogD (pH = 7.4): 1.7650344
• Log P: 1.7650352
• 摩尔折射率: 94.3697 cm^3
• 极化性: 35.841526 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.03
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 7