1,3-dimethyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 751823
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCSCc1c(C)cccc1)C
• Canonical SMILES: Cc1ccccc1CSCCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H21N3O3S/c1-12-6-4-5-7-13(12)11-24-9-8-18-16(22)14-10-15(21)20(3)17(23)19(14)2/h4-7,10H,8-9,11H2,1-3H3,(H,18,22)
• InChIKey: LTGMIKSBIWNXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-{2-[(2-methylbenzyl)thio]ethyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.242845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5629066
• LogD (pH = 7.4): 1.5629067
• Log P: 1.5629067
• 摩尔折射率: 96.6158 cm^3
• 极化性: 36.245277 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.71
• 极化表面积: 73.1 Å^2
• 可自由旋转的化学键: 6