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

• ChemBase编号: 774763
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H22N4O4/c1-13-3-5-14(6-4-13)11-22-7-8-23(12-17(22)25)16(24)9-15-10-20-19(27)21(2)18(15)26/h3-6,10H,7-9,11-12H2,1-2H3,(H,20,27)
• InChIKey: BJXGNISQTMNKHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.55795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2865694
• LogD (pH = 7.4): -0.28686398
• Log P: -0.28656563
• 摩尔折射率: 98.4901 cm^3
• 极化性: 37.385662 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: 1.02
• LOG S: -2.77
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4