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

• ChemBase ID: 696410
• Molecular Formular: C14H19N5
• Molecular Mass: 257.33416
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4-[3-(pyridin-3-yl)propyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4-[3-(pyridin-3-yl)propyl]pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~-(3-pyridin-3-ylpropyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.586147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6164521
• LogD (pH = 7.4): 1.968206
• Log P: 2.164852
• Molar Refractivity: 79.3299 cm^3
• Polarizability: 28.561375 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -1.53
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6