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

• ChemBase编号: 640948
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O4/c1-12-9-22(18(26)20-17(12)25)11-15(23)21-8-4-5-13(10-21)16(24)14-6-2-3-7-19-14/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,20,25,26)
• InChIKey: JDILHKZKUGZXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{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: 10.001403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.033151016
• LogD (pH = 7.4): 0.032682266
• Log P: 0.033763435
• 摩尔折射率: 92.4394 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: 0.34
• LOG S: -3.4
• 极化表面积: 105.13 Å^2
• 可自由旋转的化学键: 4