1-methyl-N-[2-(5-methylthiophen-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 488813
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cn1cc(C(=O)NCCc2ccc(s2)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H15N3O3S/c1-8-3-4-9(20-8)5-6-14-11(17)10-7-16(2)13(19)15-12(10)18/h3-4,7H,5-6H2,1-2H3,(H,14,17)(H,15,18,19)
• InChIKey: FCAKMZLAHNYZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(5-methylthiophen-2-yl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(5-methylthiophen-2-yl)ethyl]-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: 1-methyl-N-[2-(5-methyl-2-thienyl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.977119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.94409496
• LogD (pH = 7.4): 0.9330197
• Log P: 0.9442381
• 摩尔折射率: 75.0834 cm^3
• 极化性: 28.232166 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.5
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 4