N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 738541
• 分子式: C13H12ClN3O2S
• 平均质量: 309.77128
• 单一同位素质量: 309.03387532
• SMILES: c1(c(=O)[nH]cnc1)C(=O)NCCSc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)SCCNC(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C13H12ClN3O2S/c14-9-1-3-10(4-2-9)20-6-5-16-12(18)11-7-15-8-17-13(11)19/h1-4,7-8H,5-6H2,(H,16,18)(H,15,17,19)
• InChIKey: QSXYYBOARPXTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.154482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2204032
• LogD (pH = 7.4): 1.2137847
• Log P: 1.2204912
• 摩尔折射率: 79.5083 cm^3
• 极化性: 30.354015 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.27
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5