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

• ChemBase编号: 740195
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2ncncc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H19N5O3/c1-20-15(23)12(8-18-16(20)24)7-14(22)21-6-2-3-11(9-21)13-4-5-17-10-19-13/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,18,24)
• InChIKey: VMQCAQJDARCWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-oxo-2-[3-(pyrimidin-4-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-oxo-2-[3-(pyrimidin-4-yl)piperidin-1-yl]ethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-[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: 10.55803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83788925
• LogD (pH = 7.4): -0.8381572
• Log P: -0.83785856
• 摩尔折射率: 86.0031 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: -0.17
• LOG S: -2.77
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 3