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

• ChemBase编号: 479649
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-14-4-3-5-15(10-14)13-22-6-8-23(9-7-22)17(24)11-16-12-20-19(26)21(2)18(16)25/h3-5,10,12H,6-9,11,13H2,1-2H3,(H,20,26)
• InChIKey: APOHOLZZPUFCDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0836561
• LogD (pH = 7.4): 0.40280324
• Log P: 0.6136861
• 摩尔折射率: 98.809 cm^3
• 极化性: 37.658092 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4