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

• ChemBase编号: 570503
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C15H18N4O3/c1-9-5-4-6-16-13(9)11(3)17-12(20)8-19-7-10(2)14(21)18-15(19)22/h4-7,11H,8H2,1-3H3,(H,17,20)(H,18,21,22)/t11-/m0/s1
• InChIKey: IZMKTMVDOWOBAK-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28112012
• LogD (pH = 7.4): 0.32739523
• Log P: 0.32911053
• 摩尔折射率: 79.4952 cm^3
• 极化性: 30.472614 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -1.11
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4