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

• ChemBase编号: 611279
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2ncncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H19N5O3/c1-11-7-21(16(24)19-15(11)23)9-14(22)20-6-2-3-12(8-20)13-4-5-17-10-18-13/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,19,23,24)
• InChIKey: VLOQXFRLNUBIGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48424256
• LogD (pH = 7.4): -0.48527613
• Log P: -0.48420218
• 摩尔折射率: 85.8213 cm^3
• 极化性: 32.641907 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.25
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 3