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

• ChemBase编号: 769759
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H24N4O4/c1-12-5-4-6-15(9-12)11-23-7-8-24(14(3)19(23)27)17(25)10-16-13(2)21-20(28)22-18(16)26/h4-6,9,14H,7-8,10-11H2,1-3H3,(H2,21,22,26,28)
• InChIKey: XQVOCRPKMCRGHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26057956
• LogD (pH = 7.4): 0.25935242
• Log P: 0.26059526
• 摩尔折射率: 103.9064 cm^3
• 极化性: 39.21802 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 2.31
• LOG S: -3.98
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4