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

• ChemBase编号: 790656
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCc1sccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCCc2cccs2)n(c(=O)n1C)C
• InChI: InChI=1S/C13H15N3O3S/c1-15-10(8-11(17)16(2)13(15)19)12(18)14-6-5-9-4-3-7-20-9/h3-4,7-8H,5-6H2,1-2H3,(H,14,18)
• InChIKey: AAHSQAIYENUTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[2-(thiophen-2-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[2-(thiophen-2-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[2-(2-thienyl)ethyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.968933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56243664
• LogD (pH = 7.4): 0.56243676
• Log P: 0.56243676
• 摩尔折射率: 76.1548 cm^3
• 极化性: 28.308 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.96
• LOG S: -2.16
• 极化表面积: 73.1 Å^2
• 可自由旋转的化学键: 4