N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 419421
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(SC)cc2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C1CC1
• InChI: InChI=1S/C16H17N3O3S/c1-23-12-6-2-10(3-7-12)9-19(11-4-5-11)15(21)13-8-14(20)18-16(22)17-13/h2-3,6-8,11H,4-5,9H2,1H3,(H2,17,18,20,22)
• InChIKey: OCDRISWJILLUHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-cyclopropyl-N-[4-(methylthio)benzyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.812669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2307905
• LogD (pH = 7.4): 1.2147149
• Log P: 1.2309998
• 摩尔折射率: 89.4729 cm^3
• 极化性: 33.743416 Å^3
• 极化表面积: 78.51 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: 1.26
• LOG S: -2.69
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5