N-[2-(benzylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 602859
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCSCc1ccccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCCSCc2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C16H19N3O3S/c1-18-13(10-14(20)19(2)16(18)22)15(21)17-8-9-23-11-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3,(H,17,21)
• InChIKey: KVTDGKCBGNZABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.172474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0494852
• LogD (pH = 7.4): 1.0494853
• Log P: 1.0494853
• 摩尔折射率: 91.5746 cm^3
• 极化性: 34.48461 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: 1.85
• LOG S: -3.21
• 极化表面积: 73.1 Å^2
• 可自由旋转的化学键: 6