1-(2-{[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 318071
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nc(c(cn1)C(=O)C)C)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(c1ncc(c(n1)C)C(=O)C)C
• InChI: InChI=1S/C16H20N4O/c1-10-6-11(2)18-14(7-10)9-20(5)16-17-8-15(13(4)21)12(3)19-16/h6-8H,9H2,1-5H3
• InChIKey: NSYNITUIGYILFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-{2-[[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.752569
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4003597
• LogD (pH = 7.4): 1.7516066
• Log P: 1.7586472
• 摩尔折射率: 83.6574 cm^3
• 极化性: 31.083916 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.12
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4