N-{5-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetamido]-2-methylphenyl}-3-methylbenzamide

• ChemBase编号: 523404
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)Nc1cc(NC(=O)c2cc(ccc2)C)c(cc1)C
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)Nc1ccc(c(c1)NC(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C23H25N5O2/c1-13-6-5-7-17(10-13)22(30)28-20-11-18(9-8-14(20)2)27-21(29)12-19-15(3)25-23(24)26-16(19)4/h5-11H,12H2,1-4H3,(H,27,29)(H,28,30)(H2,24,25,26)
• InChIKey: TUIBWWOQGVDHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetamido]-2-methylphenyl}-3-methylbenzamide
• IUPAC传统名: N-{5-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetamido]-2-methylphenyl}-3-methylbenzamide
• 别名: N-(5-{[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]amino}-2-methylphenyl)-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.754691
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1819646
• LogD (pH = 7.4): 3.3504658
• Log P: 3.3531137
• 摩尔折射率: 121.7525 cm^3
• 极化性: 43.81356 Å^3
• 极化表面积: 110.0 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: 4
• 质子供体: 3
• Log P: 1.99
• LOG S: -3.84
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5