N4-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-ethyl-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 431558
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(nc(cc(n1)CC)NCc1nc(cc(n1)C)C)N(C)C
• Canonical SMILES: CCc1cc(NCc2nc(C)cc(n2)C)nc(n1)N(C)C
• InChI: InChI=1S/C15H22N6/c1-6-12-8-13(20-15(19-12)21(4)5)16-9-14-17-10(2)7-11(3)18-14/h7-8H,6,9H2,1-5H3,(H,16,19,20)
• InChIKey: SJQIGMDICHCELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-ethyl-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-ethyl-N2,N2-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-ethyl-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.147297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.834616
• LogD (pH = 7.4): 2.1245618
• Log P: 2.528923
• 摩尔折射率: 86.7932 cm^3
• 极化性: 31.273716 Å^3
• 极化表面积: 66.83 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: 2.42
• LOG S: -3.36
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5