6-methyl-5-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 441669
• 分子式: C13H12N2O2
• 平均质量: 228.24658
• 单一同位素质量: 228.08987763
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)/C=C/c1ccccc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1/C=C/c1ccccc1
• InChI: InChI=1S/C13H12N2O2/c1-9-11(12(16)15-13(17)14-9)8-7-10-5-3-2-4-6-10/h2-8H,1H3,(H2,14,15,16,17)/b8-7+
• InChIKey: QJHPFUSEZAHFQS-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-[(E)-2-phenylethenyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-[(E)-2-phenylvinyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.927204
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4860358
• LogD (pH = 7.4): 1.4847785
• Log P: 1.4860518
• 摩尔折射率: 66.5591 cm^3
• 极化性: 24.49623 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.47
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 2