2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 851690
• 分子式: C19H16Cl2N4O2
• 平均质量: 403.26194
• 单一同位素质量: 402.06503113
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCc1ncccc1C
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCc1ncccc1C
• InChI: InChI=1S/C19H16Cl2N4O2/c1-11-4-3-7-22-16(11)10-24-18(26)13-9-23-17(25-19(13)27)8-12-14(20)5-2-6-15(12)21/h2-7,9H,8,10H2,1H3,(H,24,26)(H,23,25,27)
• InChIKey: YIDPURXCECTFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.853407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5921187
• LogD (pH = 7.4): 4.649449
• Log P: 4.6503916
• 摩尔折射率: 104.9224 cm^3
• 极化性: 39.44707 Å^3
• 极化表面积: 88.0 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: 2
• Log P: 3.45
• LOG S: -3.79
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5