2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 601226
• 分子式: C17H14Cl2N4O2S
• 平均质量: 409.28966
• 单一同位素质量: 408.02145207
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H14Cl2N4O2S/c1-9-22-10(8-26-9)6-21-16(24)12-7-20-15(23-17(12)25)5-11-13(18)3-2-4-14(11)19/h2-4,7-8H,5-6H2,1H3,(H,21,24)(H,20,23,25)
• InChIKey: DIYJBNHHUHFALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.850832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.175525
• LogD (pH = 7.4): 4.1763687
• Log P: 4.1765304
• 摩尔折射率: 101.6872 cm^3
• 极化性: 38.20333 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: 3.37
• LOG S: -5.06
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5