5-ethyl-N4-[1-(pyridin-3-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 337266
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(NC(c2cnccc2)CC)c(cnc1N)CC
• Canonical SMILES: CCC(c1cccnc1)Nc1nc(N)ncc1CC
• InChI: InChI=1S/C14H19N5/c1-3-10-9-17-14(15)19-13(10)18-12(4-2)11-6-5-7-16-8-11/h5-9,12H,3-4H2,1-2H3,(H3,15,17,18,19)
• InChIKey: ABBDVXSIXLUXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[1-(pyridin-3-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[1-(pyridin-3-yl)propyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-(1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.546425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0594062
• LogD (pH = 7.4): 2.1999002
• Log P: 2.3707194
• 摩尔折射率: 78.9167 cm^3
• 极化性: 28.63408 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -1.21
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5