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

• ChemBase编号: 786315
• 分子式: C11H9ClN2O2
• 平均质量: 236.65436
• 单一同位素质量: 236.03525522
• SMILES: c1(=O)c(c([nH]c(=O)[nH]1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C11H9ClN2O2/c1-6-9(10(15)14-11(16)13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H2,13,14,15,16)
• InChIKey: ABVMUDBUPJJJRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.678638
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6188858
• LogD (pH = 7.4): 1.6166599
• Log P: 1.6189141
• 摩尔折射率: 61.0453 cm^3
• 极化性: 22.960854 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: 2.8
• LOG S: -3.32
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 1