3-methyl-5-{2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 784123
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C(C(=O)N(CC1)CC(C)C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)Cc1c[nH]c(=O)n(c1=O)C)C
• InChI: InChI=1S/C16H24N4O4/c1-10(2)9-19-5-6-20(11(3)14(19)22)13(21)7-12-8-17-16(24)18(4)15(12)23/h8,10-11H,5-7,9H2,1-4H3,(H,17,24)
• InChIKey: MNEPDUCSCQDLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrimidine-2,4-dione
• 别名: 5-[2-(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)-2-oxoethyl]-3-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.557894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7113965
• LogD (pH = 7.4): -0.7116911
• Log P: -0.7113927
• 摩尔折射率: 87.0744 cm^3
• 极化性: 33.433533 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.25
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4