N4-methyl-N2-{2-[(4-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 419457
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: n1c(nccc1NC)NCCNc1nccc(c1)C
• Canonical SMILES: CNc1ccnc(n1)NCCNc1nccc(c1)C
• InChI: InChI=1S/C13H18N6/c1-10-3-5-15-12(9-10)16-7-8-18-13-17-6-4-11(14-2)19-13/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H2,14,17,18,19)
• InChIKey: RQFCQKNQEYGMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-{2-[(4-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-{2-[(4-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~2~-{2-[(4-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.454659
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2207934
• LogD (pH = 7.4): 0.9163082
• Log P: 1.4332408
• 摩尔折射率: 80.85 cm^3
• 极化性: 27.93922 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.77
• LOG S: -3.45
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6