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

• ChemBase编号: 585628
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(=O)N(CC1C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)c1ccccc1C
• InChI: InChI=1S/C19H22N4O4/c1-11-6-4-5-7-15(11)23-9-12(2)22(10-17(23)25)16(24)8-14-13(3)20-19(27)21-18(14)26/h4-7,12H,8-10H2,1-3H3,(H2,20,21,26,27)
• InChIKey: QTXBFCVZKYEKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{2-[2-methyl-4-(2-methylphenyl)-5-oxo-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.93775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.041875675
• LogD (pH = 7.4): 0.040648516
• Log P: 0.041891363
• 摩尔折射率: 98.9963 cm^3
• 极化性: 37.376884 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3