2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(1H-imidazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 854499
• 分子式: C16H13Cl2N5O2
• 平均质量: 378.21272
• 单一同位素质量: 377.04463004
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCc1ncc[nH]1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCc1ncc[nH]1
• InChI: InChI=1S/C16H13Cl2N5O2/c17-11-2-1-3-12(18)9(11)6-13-21-7-10(16(25)23-13)15(24)22-8-14-19-4-5-20-14/h1-5,7H,6,8H2,(H,19,20)(H,22,24)(H,21,23,25)
• InChIKey: WRGGPZCLGKUSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(1H-imidazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(1H-imidazol-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-(1H-imidazol-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.84688
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5728238
• LogD (pH = 7.4): 3.2097986
• Log P: 3.2357008
• 摩尔折射率: 94.8421 cm^3
• 极化性: 35.461987 Å^3
• 极化表面积: 103.79 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: 3
• Log P: 1.95
• LOG S: -3.62
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5