N-[(4,6-dimethylpyridin-3-yl)methyl]-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase编号: 837926
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: n1c(c(cnc1C)CC)NCc1c(cc(nc1)C)C
• Canonical SMILES: CCc1cnc(nc1NCc1cnc(cc1C)C)C
• InChI: InChI=1S/C15H20N4/c1-5-13-7-17-12(4)19-15(13)18-9-14-8-16-11(3)6-10(14)2/h6-8H,5,9H2,1-4H3,(H,17,18,19)
• InChIKey: ZBUSFOJJQCXJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-5-ethyl-2-methylpyrimidin-4-amine
• 别名: N-[(4,6-dimethylpyridin-3-yl)methyl]-5-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.55058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3225728
• LogD (pH = 7.4): 2.7925372
• Log P: 2.8503652
• 摩尔折射率: 79.5846 cm^3
• 极化性: 29.108252 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.27
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4