2-[(2,6-dichlorophenyl)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 480851
• 分子式: C16H13Cl2N3O4S
• 平均质量: 414.26312
• 单一同位素质量: 413.00038227
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(nc(nc2)Cc2c(Cl)cccc2Cl)O)C=C1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H13Cl2N3O4S/c17-12-2-1-3-13(18)10(12)6-14-19-7-11(16(23)21-14)15(22)20-9-4-5-26(24,25)8-9/h1-5,7,9H,6,8H2,(H,20,22)(H,19,21,23)
• InChIKey: WUPKKWPYFDKJIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.858333
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6676905
• LogD (pH = 7.4): 2.6675463
• Log P: 2.6676931
• 摩尔折射率: 98.4088 cm^3
• 极化性: 37.858036 Å^3
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.6
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 4