3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]propanamide

• ChemBase编号: 431230
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCCc1sc(cc1)C
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCCc1ccc(s1)C
• InChI: InChI=1S/C14H17N3O3S/c1-10-2-3-11(21-10)4-7-15-12(18)5-8-17-9-6-13(19)16-14(17)20/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,18)(H,16,19,20)
• InChIKey: FOCWCHVHELIVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[2-(5-methyl-2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.762031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0719676
• LogD (pH = 7.4): 1.0701298
• Log P: 1.0719911
• 摩尔折射率: 79.7931 cm^3
• 极化性: 30.058378 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.16
• LOG S: -2.89
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 6