1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 636455
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H20N4O4/c1-3-16-8-9-18(10(2)13(16)21)12(20)5-7-17-6-4-11(19)15-14(17)22/h4,6,10H,3,5,7-9H2,1-2H3,(H,15,19,22)
• InChIKey: ILWYTBDTINDFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-3H-pyrimidine-2,4-dione
• 别名: 1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4037929
• LogD (pH = 7.4): -1.4056306
• Log P: -1.4037693
• 摩尔折射率: 78.2393 cm^3
• 极化性: 29.782515 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: -1.42
• LOG S: -1.55
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4