N,6-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-2-phenylpyrimidin-4-amine

• ChemBase编号: 339228
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: n1c(cc(nc1c1ccccc1)C)N(Cc1ncccc1C)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N(Cc1ncccc1C)C
• InChI: InChI=1S/C19H20N4/c1-14-8-7-11-20-17(14)13-23(3)18-12-15(2)21-19(22-18)16-9-5-4-6-10-16/h4-12H,13H2,1-3H3
• InChIKey: AUSWRBBFBXAJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-2-phenylpyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-2-phenylpyrimidin-4-amine
• 别名: N,6-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-2-phenylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7813451
• LogD (pH = 7.4): 4.5533333
• Log P: 4.578561
• 摩尔折射率: 104.4417 cm^3
• 极化性: 35.892246 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 3.91
• LOG S: -3.46
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4