N-[(5-chloro-2-ethoxyphenyl)methyl]-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 565143
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)Cl)OCC)C)c(nc(nc1)C)O
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1cnc(nc1O)C)C)Cl
• InChI: InChI=1S/C16H18ClN3O3/c1-4-23-14-6-5-12(17)7-11(14)9-20(3)16(22)13-8-18-10(2)19-15(13)21/h5-8H,4,9H2,1-3H3,(H,18,19,21)
• InChIKey: MHKFSRGEDGGJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.939535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2442172
• LogD (pH = 7.4): 3.2441006
• Log P: 3.2442226
• 摩尔折射率: 89.1421 cm^3
• 极化性: 33.303543 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.99
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5