N-[(6-hydroxypyrimidin-4-yl)methyl]-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 772641
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCc1cc(ncn1)O
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCc1ncnc(c1)O
• InChI: InChI=1S/C15H16N4O3/c1-10-4-2-3-5-12(10)19-15(22)7-14(21)16-8-11-6-13(20)18-9-17-11/h2-6,9H,7-8H2,1H3,(H,16,21)(H,19,22)(H,17,18,20)
• InChIKey: NSSPDJFQBMYXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-N'-(2-methylphenyl)propanediamide
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 11.660703
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2066646
• LogD (pH = 7.4): 1.2066429
• Log P: 1.2066664
• 摩尔折射率: 82.0743 cm^3
• 极化性: 30.315023 Å^3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.11
• LOG S: -2.79
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 5