3-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-N-methylbenzamide

• ChemBase编号: 772108
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(c(ncnc1C)NCc1cc(C(=O)NC)ccc1)C
• Canonical SMILES: CNC(=O)c1cccc(c1)CNc1ncnc(c1C)C
• InChI: InChI=1S/C15H18N4O/c1-10-11(2)18-9-19-14(10)17-8-12-5-4-6-13(7-12)15(20)16-3/h4-7,9H,8H2,1-3H3,(H,16,20)(H,17,18,19)
• InChIKey: FIMLFVFMAUVZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-N-methylbenzamide
• IUPAC传统名: 3-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-N-methylbenzamide
• 别名: 3-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.806419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0349121
• LogD (pH = 7.4): 1.547522
• Log P: 1.5605521
• 摩尔折射率: 81.45 cm^3
• 极化性: 29.307611 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.27
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4