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

• ChemBase编号: 469907
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c(c(cnc1N)CC)NCCCNc1ncc(cc1)C
• Canonical SMILES: CCc1cnc(nc1NCCCNc1ccc(cn1)C)N
• InChI: InChI=1S/C15H22N6/c1-3-12-10-20-15(16)21-14(12)18-8-4-7-17-13-6-5-11(2)9-19-13/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,19)(H3,16,18,20,21)
• InChIKey: WSEJKADPQGEZMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.5861
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.33694813
• LogD (pH = 7.4): 1.8114616
• Log P: 2.1494865
• 摩尔折射率: 89.8642 cm^3
• 极化性: 31.543762 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.17
• LOG S: -3.27
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7