5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 341518
• 分子式: C15H18N6O4
• 平均质量: 346.34122
• 单一同位素质量: 346.13895309
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H18N6O4/c1-19-9-10(12(22)18-15(19)24)13(23)20-5-7-21(8-6-20)14-16-4-3-11(17-14)25-2/h3-4,9H,5-8H2,1-2H3,(H,18,22,24)
• InChIKey: PCYLLRRBWXUSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.976126
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.52118003
• LogD (pH = 7.4): -0.48553705
• Log P: -0.47366062
• 摩尔折射率: 88.4915 cm^3
• 极化性: 32.711273 Å^3
• 极化表面积: 107.97 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: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.5
• 极化表面积: 113.42 Å^2
• 可自由旋转的化学键: 3