5-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 595345
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(C(=O)c2c(=O)[nH]cnc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cnc[nH]c1=O)C
• InChI: InChI=1S/C14H20N4O3/c1-9(2)7-17-4-5-18(10(3)13(17)20)14(21)11-6-15-8-16-12(11)19/h6,8-10H,4-5,7H2,1-3H3,(H,15,16,19)
• InChIKey: RXJSGJTUUXCUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)carbonyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57028383
• LogD (pH = 7.4): -0.57691985
• Log P: -0.5701948
• 摩尔折射率: 76.5184 cm^3
• 极化性: 29.241356 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.56
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3