N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-ethyl-5-methylpyrimidin-2-amine

• ChemBase编号: 635863
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(c(CNc2nc(c(cn2)C)CC)cccn1)N(C)C
• Canonical SMILES: CCc1nc(NCc2cccnc2N(C)C)ncc1C
• InChI: InChI=1S/C15H21N5/c1-5-13-11(2)9-17-15(19-13)18-10-12-7-6-8-16-14(12)20(3)4/h6-9H,5,10H2,1-4H3,(H,17,18,19)
• InChIKey: RXKJNVXWFMMKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-ethyl-5-methylpyrimidin-2-amine
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-ethyl-5-methylpyrimidin-2-amine
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-ethyl-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.231488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9978237
• LogD (pH = 7.4): 2.7273002
• Log P: 2.755929
• 摩尔折射率: 84.3195 cm^3
• 极化性: 30.402508 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.64
• LOG S: -3.43
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5