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

• ChemBase编号: 644366
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)CN(C(=O)Cn2c(=O)[nH]c(=O)c(c2)C)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)Cn1cc(C)c(=O)[nH]c1=O)c1ccccc1C
• InChI: InChI=1S/C19H22N4O4/c1-12-6-4-5-7-15(12)23-9-14(3)22(11-17(23)25)16(24)10-21-8-13(2)18(26)20-19(21)27/h4-8,14H,9-11H2,1-3H3,(H,20,26,27)
• InChIKey: LBNTZIFCFQRKLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 97.8921 cm^3
• 极化性: 37.376884 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
• Acid pKa: 10.001402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4171376
• LogD (pH = 7.4): 0.4160775
• Log P: 0.41715112