N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 818523
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)NCC(c2cc(c(cc2)OC)OC)O)cnc(nc1)CC
• Canonical SMILES: COc1cc(ccc1OC)C(CNC(=O)c1cnc(nc1)CC)O
• InChI: InChI=1S/C17H21N3O4/c1-4-16-18-8-12(9-19-16)17(22)20-10-13(21)11-5-6-14(23-2)15(7-11)24-3/h5-9,13,21H,4,10H2,1-3H3,(H,20,22)
• InChIKey: IJUVWNCIYIDGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.110119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.91937774
• LogD (pH = 7.4): 0.9193893
• Log P: 0.91939026
• 摩尔折射率: 89.4502 cm^3
• 极化性: 33.94937 Å^3
• 极化表面积: 93.57 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: 2
• Log P: 0.57
• LOG S: -2.1
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 7