1-methyl-5-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 767386
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N4O3/c1-19-8-9-21(11-14(19)12-6-4-3-5-7-12)16(23)13-10-20(2)17(24)18-15(13)22/h3-7,10,14H,8-9,11H2,1-2H3,(H,18,22,24)
• InChIKey: QZFMXIGVJBOSSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-methyl-5-(4-methyl-3-phenylpiperazine-1-carbonyl)-3H-pyrimidine-2,4-dione
• 别名: 1-methyl-5-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.982057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3935859
• LogD (pH = 7.4): 0.034373835
• Log P: 0.13101645
• 摩尔折射率: 88.8888 cm^3
• 极化性: 34.06042 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.44
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 2