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

• ChemBase编号: 690417
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NC(c1nccc(c1)C)CC)C
• Canonical SMILES: CCC(c1cc(C)ccn1)NC(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H20N4O3/c1-4-12(13-7-10(2)5-6-17-13)19-14(21)8-11-9-18-16(23)20(3)15(11)22/h5-7,9,12H,4,8H2,1-3H3,(H,18,23)(H,19,21)
• InChIKey: QHRBRHSDFDXKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[1-(4-methylpyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[1-(4-methylpyridin-2-yl)propyl]acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[1-(4-methylpyridin-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.55846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42080644
• LogD (pH = 7.4): 0.4966092
• Log P: 0.4979765
• 摩尔折射率: 84.201 cm^3
• 极化性: 32.303078 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 0.71
• LOG S: -0.81
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 5