3-methyl-5-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 770606
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(C(=O)c2ncccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H20N4O4/c1-21-17(25)13(10-20-18(21)26)9-15(23)22-8-4-5-12(11-22)16(24)14-6-2-3-7-19-14/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,20,26)
• InChIKey: NVGQBGFBYLXGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{2-oxo-2-[3-(pyridin-2-ylcarbonyl)piperidin-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.5580225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32049567
• LogD (pH = 7.4): -0.3201988
• Log P: -0.31989297
• 摩尔折射率: 92.6212 cm^3
• 极化性: 35.433235 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.62
• 极化表面积: 105.13 Å^2
• 可自由旋转的化学键: 4