N-[(2-chlorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 824536
• 分子式: C20H18ClN3O3
• 平均质量: 383.82822
• 单一同位素质量: 383.10366913
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)CCO)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1O)c1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H18ClN3O3/c21-17-9-5-4-8-15(17)13-24(10-11-25)20(27)16-12-22-18(23-19(16)26)14-6-2-1-3-7-14/h1-9,12,25H,10-11,13H2,(H,22,23,26)
• InChIKey: KSTKLLWKBNKOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-phenylpyrimidine-5-carboxamide
• 别名: N-(2-chlorobenzyl)-4-hydroxy-N-(2-hydroxyethyl)-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.777357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.241914
• LogD (pH = 7.4): 4.24174
• Log P: 4.241917
• 摩尔折射率: 115.0093 cm^3
• 极化性: 39.87212 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 2.42
• LOG S: -4.07
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6