3-(3,5-dimethylphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}propanamide

• ChemBase编号: 756080
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(ncc(CN(C(=O)CCc2cc(cc(c2)C)C)C)cn1)NC
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)CCc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C18H24N4O/c1-13-7-14(2)9-15(8-13)5-6-17(23)22(4)12-16-10-20-18(19-3)21-11-16/h7-11H,5-6,12H2,1-4H3,(H,19,20,21)
• InChIKey: UVAPJRNJRKIUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}propanamide
• 别名: 3-(3,5-dimethylphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.555777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6736822
• LogD (pH = 7.4): 2.675321
• Log P: 2.675342
• 摩尔折射率: 95.0813 cm^3
• 极化性: 35.054173 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.54
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6