5-ethyl-N4-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 864525
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(c(cnc1N)CC)NCCNc1ncccc1C
• Canonical SMILES: CCc1cnc(nc1NCCNc1ncccc1C)N
• InChI: InChI=1S/C14H20N6/c1-3-11-9-19-14(15)20-13(11)18-8-7-17-12-10(2)5-4-6-16-12/h4-6,9H,3,7-8H2,1-2H3,(H,16,17)(H3,15,18,19,20)
• InChIKey: UBSADONHGYYOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.584473
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.42639288
• LogD (pH = 7.4): 1.7318314
• Log P: 2.0895267
• 摩尔折射率: 84.9988 cm^3
• 极化性: 29.70407 Å^3
• 极化表面积: 88.75 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: -2.75
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6