N,6-dimethyl-N-[(2-methylpyridin-4-yl)methyl]-2-propylpyrimidin-4-amine

• ChemBase编号: 621589
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(nc(nc(c1)C)CCC)N(Cc1cc(ncc1)C)C
• Canonical SMILES: CCCc1nc(cc(n1)C)N(Cc1ccnc(c1)C)C
• InChI: InChI=1S/C16H22N4/c1-5-6-15-18-13(3)10-16(19-15)20(4)11-14-7-8-17-12(2)9-14/h7-10H,5-6,11H2,1-4H3
• InChIKey: DSRBEAUUOCCUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(2-methylpyridin-4-yl)methyl]-2-propylpyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-N-[(2-methylpyridin-4-yl)methyl]-2-propylpyrimidin-4-amine
• 别名: N,6-dimethyl-N-[(2-methylpyridin-4-yl)methyl]-2-propylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6509223
• LogD (pH = 7.4): 3.2414143
• Log P: 3.3462408
• 摩尔折射率: 82.9554 cm^3
• 极化性: 31.029049 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 3.42
• LOG S: -2.79
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5