2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

• ChemBase编号: 335389
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NCCCc1scnc1C
• InChI: InChI=1S/C13H16N4O3S/c1-9-10(21-8-15-9)3-2-5-14-12(19)7-17-6-4-11(18)16-13(17)20/h4,6,8H,2-3,5,7H2,1H3,(H,14,19)(H,16,18,20)
• InChIKey: WGESPKOPUVGGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• 别名: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.746837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35695335
• LogD (pH = 7.4): -0.3585245
• Log P: -0.3565928
• 摩尔折射率: 77.3761 cm^3
• 极化性: 29.230417 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.03
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 6