2-[(2,6-dichlorophenyl)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 347409
• 分子式: C18H17Cl2N5O2
• 平均质量: 406.26588
• 单一同位素质量: 405.07593017
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H17Cl2N5O2/c1-2-25-7-6-21-16(25)10-23-17(26)12-9-22-15(24-18(12)27)8-11-13(19)4-3-5-14(11)20/h3-7,9H,2,8,10H2,1H3,(H,23,26)(H,22,24,27)
• InChIKey: HLWCMWXEQQXHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-N-[(1-ethylimidazol-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.854047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2618947
• LogD (pH = 7.4): 3.80356
• Log P: 3.8210719
• 摩尔折射率: 104.4874 cm^3
• 极化性: 39.03742 Å^3
• 极化表面积: 92.93 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: 2.72
• LOG S: -4.49
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6