N4-[(2,6-dimethylpyridin-4-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 863706
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: n1c(nc(cc1NCc1cc(nc(c1)C)C)C)N
• Canonical SMILES: Cc1cc(CNc2cc(C)nc(n2)N)cc(n1)C
• InChI: InChI=1S/C13H17N5/c1-8-4-11(5-9(2)16-8)7-15-12-6-10(3)17-13(14)18-12/h4-6H,7H2,1-3H3,(H3,14,15,17,18)
• InChIKey: IDKOQDXONAOQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2,6-dimethylpyridin-4-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2,6-dimethylpyridin-4-yl)methyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(2,6-dimethylpyridin-4-yl)methyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.041052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9479079
• LogD (pH = 7.4): 0.052483324
• Log P: 0.86774236
• 摩尔折射率: 74.1062 cm^3
• 极化性: 26.639513 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -0.85
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3