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

• ChemBase编号: 398647
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c(c(c(nc1N)C)CC)NCCCNc1cnccc1
• Canonical SMILES: CCc1c(NCCCNc2cccnc2)nc(nc1C)N
• InChI: InChI=1S/C15H22N6/c1-3-13-11(2)20-15(16)21-14(13)19-9-5-8-18-12-6-4-7-17-10-12/h4,6-7,10,18H,3,5,8-9H2,1-2H3,(H3,16,19,20,21)
• InChIKey: WTHTUIQETKBVIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.767033
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.93926597
• LogD (pH = 7.4): 0.58574504
• Log P: 1.1729777
• 摩尔折射率: 89.101 cm^3
• 极化性: 31.543356 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: 1.73
• LOG S: -2.72
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7