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

• ChemBase编号: 816437
• 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)NCCc1ncsc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCCc1cscn1
• InChI: InChI=1S/C17H14Cl2N4O2S/c18-13-2-1-3-14(19)11(13)6-15-21-7-12(17(25)23-15)16(24)20-5-4-10-8-26-9-22-10/h1-3,7-9H,4-6H2,(H,20,24)(H,21,23,25)
• InChIKey: CAOGDFIOPCABIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.862708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.129113
• LogD (pH = 7.4): 4.1292953
• Log P: 4.1294446
• 摩尔折射率: 101.9459 cm^3
• 极化性: 38.28117 Å^3
• 极化表面积: 88.0 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: 2.63
• LOG S: -4.43
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6