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

• ChemBase编号: 432847
• 分子式: C20H18Cl2N4O2
• 平均质量: 417.28852
• 单一同位素质量: 416.0806812
• SMILES: c1(C(=O)N(CCc2ncccc2)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)CCc1ccccn1
• InChI: InChI=1S/C20H18Cl2N4O2/c1-26(10-8-13-5-2-3-9-23-13)20(28)15-12-24-18(25-19(15)27)11-14-16(21)6-4-7-17(14)22/h2-7,9,12H,8,10-11H2,1H3,(H,24,25,27)
• InChIKey: JSACEQRSEJUIMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.859025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5327077
• LogD (pH = 7.4): 4.5762124
• Log P: 4.576952
• 摩尔折射率: 109.4773 cm^3
• 极化性: 41.353535 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: 2.34
• LOG S: -2.94
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6