N-(2-methoxy-5-methylphenyl)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetamide

• ChemBase编号: 649057
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(ncc(cn1)CNCC(=O)Nc1c(ccc(c1)C)OC)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CNCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C22H24N4O2/c1-15-5-4-6-18(9-15)22-24-12-17(13-25-22)11-23-14-21(27)26-19-10-16(2)7-8-20(19)28-3/h4-10,12-13,23H,11,14H2,1-3H3,(H,26,27)
• InChIKey: NEEZBTGQQJGOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetamide
• 别名: N-(2-methoxy-5-methylphenyl)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 12.020895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7745546
• LogD (pH = 7.4): 3.3982303
• Log P: 3.7399533
• 摩尔折射率: 122.2889 cm^3
• 极化性: 42.709496 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.16
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7