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

• ChemBase编号: 696410
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(c(cnc1N)CC)NCCCc1cnccc1
• Canonical SMILES: CCc1cnc(nc1NCCCc1cccnc1)N
• InChI: InChI=1S/C14H19N5/c1-2-12-10-18-14(15)19-13(12)17-8-4-6-11-5-3-7-16-9-11/h3,5,7,9-10H,2,4,6,8H2,1H3,(H3,15,17,18,19)
• InChIKey: IGTVPCHWBASTDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.586147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6164521
• LogD (pH = 7.4): 1.968206
• Log P: 2.164852
• 摩尔折射率: 79.3299 cm^3
• 极化性: 28.561375 Å^3
• 极化表面积: 76.72 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: 2
• Log P: 2.72
• LOG S: -1.53
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6