6-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 733923
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C17H20N4O3/c1-11-5-3-4-6-14(11)20-7-8-21(12(2)10-20)16(23)13-9-15(22)19-17(24)18-13/h3-6,9,12H,7-8,10H2,1-2H3,(H2,18,19,22,24)
• InChIKey: DORLBWFBLLKQJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0723191
• LogD (pH = 7.4): 1.0646052
• Log P: 1.0809813
• 摩尔折射率: 90.8988 cm^3
• 极化性: 33.614044 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.06
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2