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

• ChemBase编号: 859493
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(nc(cc1NCCCNc1ncc(cc1)C)C)N
• Canonical SMILES: Cc1ccc(nc1)NCCCNc1cc(C)nc(n1)N
• InChI: InChI=1S/C14H20N6/c1-10-4-5-12(18-9-10)16-6-3-7-17-13-8-11(2)19-14(15)20-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,18)(H3,15,17,19,20)
• InChIKey: DXRNPJNZFXAIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-{3-[(5-methylpyridin-2-yl)amino]propyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-{3-[(5-methylpyridin-2-yl)amino]propyl}pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-{3-[(5-methylpyridin-2-yl)amino]propyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.049036
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7598153
• LogD (pH = 7.4): 0.37681204
• Log P: 1.3228666
• 摩尔折射率: 84.8135 cm^3
• 极化性: 29.70289 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: 2.64
• LOG S: -2.75
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6