N2-[(4,6-dimethylpyridin-3-yl)methyl]-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 622308
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: n1c(nccc1NC)NCc1c(cc(nc1)C)C
• Canonical SMILES: CNc1ccnc(n1)NCc1cnc(cc1C)C
• InChI: InChI=1S/C13H17N5/c1-9-6-10(2)16-7-11(9)8-17-13-15-5-4-12(14-3)18-13/h4-7H,8H2,1-3H3,(H2,14,15,17,18)
• InChIKey: RBADRZAGRAQGEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(4,6-dimethylpyridin-3-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(4,6-dimethylpyridin-3-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-[(4,6-dimethylpyridin-3-yl)methyl]-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.759702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65819097
• LogD (pH = 7.4): 1.1771518
• Log P: 1.4201275
• 摩尔折射率: 75.4578 cm^3
• 极化性: 26.71556 Å^3
• 极化表面积: 62.73 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -1.56
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4