6-methyl-5-(2-phenylphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 795144
• 分子式: C17H14N2O2
• 平均质量: 278.30526
• 单一同位素质量: 278.1055277
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c(c2ccccc2)cccc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1ccccc1c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c1-11-15(16(20)19-17(21)18-11)14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-10H,1H3,(H2,18,19,20,21)
• InChIKey: HDVVSFFIWJDRDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(2-phenylphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-(2-phenylphenyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-biphenylyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.90361
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.662078
• LogD (pH = 7.4): 2.6607506
• Log P: 2.6620948
• 摩尔折射率: 81.3767 cm^3
• 极化性: 32.016193 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.39
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 2