6-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 842634
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(nc(cc(n1)C)NC(Cc1ncccc1C)C)c1cnccc1
• Canonical SMILES: CC(Cc1ncccc1C)Nc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H21N5/c1-13-6-4-9-21-17(13)10-14(2)22-18-11-15(3)23-19(24-18)16-7-5-8-20-12-16/h4-9,11-12,14H,10H2,1-3H3,(H,22,23,24)
• InChIKey: MGIPRCJZPCSSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.892712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.293912
• LogD (pH = 7.4): 3.2758615
• Log P: 3.300277
• 摩尔折射率: 107.1682 cm^3
• 极化性: 36.742893 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.87
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5