1,3-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 646523
• 分子式: C13H16N4O3S2
• 平均质量: 340.42114
• 单一同位素质量: 340.06638239
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nc(sc1)CSC)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H16N4O3S2/c1-16-9(4-11(18)17(2)13(16)20)12(19)14-5-8-6-22-10(15-8)7-21-3/h4,6H,5,7H2,1-3H3,(H,14,19)
• InChIKey: KVSWYAHMTSVUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.326097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16225171
• LogD (pH = 7.4): -0.16220245
• Log P: -0.16220176
• 摩尔折射率: 86.0066 cm^3
• 极化性: 32.372635 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.28
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 5