N-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide

• ChemBase编号: 445125
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(cc(n1)C)C)NCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H22N4O/c1-11-5-6-12(2)15(9-11)21-16(22)7-8-18-17-19-13(3)10-14(4)20-17/h5-6,9-10H,7-8H2,1-4H3,(H,21,22)(H,18,19,20)
• InChIKey: IISIXIYZGWGLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
• 别名: N-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 14.291458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4692204
• LogD (pH = 7.4): 2.6375365
• Log P: 2.6401806
• 摩尔折射率: 91.1888 cm^3
• 极化性: 33.049114 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.92
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5