6-methyl-5-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 857565
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c1(=O)c(c([nH]c(=O)[nH]1)C)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1c(C)[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C14H16N2O2/c1-8(2)10-4-6-11(7-5-10)12-9(3)15-14(18)16-13(12)17/h4-8H,1-3H3,(H2,15,16,17,18)
• InChIKey: LWYIZUHWWCFKSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(4-isopropylphenyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(4-isopropylphenyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.906319
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2598617
• LogD (pH = 7.4): 2.2585428
• Log P: 2.2598786
• 摩尔折射率: 70.4313 cm^3
• 极化性: 26.492163 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: 2.67
• LOG S: -3.26
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 2