1-{3-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 767011
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O3/c1-14-3-5-16(6-4-14)22-11-12-23(15(2)13-22)18(25)8-10-21-9-7-17(24)20-19(21)26/h3-7,9,15H,8,10-13H2,1-2H3,(H,20,24,26)
• InChIKey: JXOWGFMMHMLBPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3780146
• LogD (pH = 7.4): 1.3899866
• Log P: 1.3920268
• 摩尔折射率: 99.2742 cm^3
• 极化性: 37.282635 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4