4-N,6-dimethyl-2-N-(3-methylpyridin-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 114602
• 分子式: C12H15N5
• 平均质量: 229.281
• 单一同位素质量: 229.13274551
• SMILES: c1(nc(cc(n1)C)NC)Nc1ncccc1C
• Canonical SMILES: CNc1nc(nc(c1)C)Nc1ncccc1C
• InChI: InChI=1S/C12H15N5/c1-8-5-4-6-14-11(8)17-12-15-9(2)7-10(13-3)16-12/h4-7H,1-3H3,(H2,13,14,15,16,17)
• InChIKey: AJRRLZLPFNRHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-N,6-dimethyl-2-N-(3-methylpyridin-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 4-N,6-dimethyl-2-N-(3-methylpyridin-2-yl)pyrimidine-2,4-diamine
• 别名: N~4~,6-dimethyl-N~2~-(3-methylpyridin-2-yl)pyrimidine-2,4-diamine

登记号

• MDL号: MFCD21091729
• PubChem SID: 162099548
• PubChem CID: 56724756

理论计算性质

• Acid pKa: 10.728804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2207853
• LogD (pH = 7.4): 2.208588
• Log P: 2.2572596
• 摩尔折射率: 69.4511 cm^3
• 极化性: 24.875893 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.096

产品相关信息

• 纯度: 95+%