2-(dimethylamino)-N-[5-({[(4,6-dimethylpyrimidin-2-yl)methyl]carbamoyl}amino)-2-methylphenyl]acetamide

• ChemBase编号: 610877
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)(Nc1cc(NC(=O)CN(C)C)c(cc1)C)NCc1nc(cc(n1)C)C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)NCc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C19H26N6O2/c1-12-6-7-15(9-16(12)24-18(26)11-25(4)5)23-19(27)20-10-17-21-13(2)8-14(3)22-17/h6-9H,10-11H2,1-5H3,(H,24,26)(H2,20,23,27)
• InChIKey: OMWWOVYONRJCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[5-({[(4,6-dimethylpyrimidin-2-yl)methyl]carbamoyl}amino)-2-methylphenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[5-({[(4,6-dimethylpyrimidin-2-yl)methyl]carbamoyl}amino)-2-methylphenyl]acetamide
• 别名: N~1~-{5-[({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}carbonyl)amino]-2-methylphenyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.172652
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.013716693
• LogD (pH = 7.4): 1.4568664
• Log P: 1.6558925
• 摩尔折射率: 107.7982 cm^3
• 极化性: 39.53755 Å^3
• 极化表面积: 99.25 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: 5
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.81
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 6