2-[(2,6-dichlorophenyl)methyl]-N-ethyl-4-hydroxy-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 527806
• 分子式: C20H18Cl2N4O2
• 平均质量: 417.28852
• 单一同位素质量: 416.0806812
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)Cc1ccncc1
• InChI: InChI=1S/C20H18Cl2N4O2/c1-2-26(12-13-6-8-23-9-7-13)20(28)15-11-24-18(25-19(15)27)10-14-16(21)4-3-5-17(14)22/h3-9,11H,2,10,12H2,1H3,(H,24,25,27)
• InChIKey: QJCYDVUMABTCOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.85238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.466336
• LogD (pH = 7.4): 4.5750494
• Log P: 4.576845
• 摩尔折射率: 110.0487 cm^3
• 极化性: 41.350883 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 2.45
• LOG S: -3.03
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6