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

• ChemBase编号: 414002
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O4/c1-12-3-5-14(6-4-12)22-8-7-20(11-16(22)24)15(23)10-21-9-13(2)17(25)19-18(21)26/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,25,26)
• InChIKey: XHVGOMDKAKXIGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.625686E-4
• LogD (pH = 7.4): -4.9752055E-4
• Log P: 5.7610165E-4
• 摩尔折射率: 93.4733 cm^3
• 极化性: 35.54491 Å^3
• 极化表面积: 90.03 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: 0.57
• LOG S: -2.29
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3