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

• ChemBase ID: 750956
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1c(c(cnc1N)CC)NCCCOc1cnccc1
• Canonical SMILES: CCc1cnc(nc1NCCCOc1cccnc1)N
• InChI: InChI=1S/C14H19N5O/c1-2-11-9-18-14(15)19-13(11)17-7-4-8-20-12-5-3-6-16-10-12/h3,5-6,9-10H,2,4,7-8H2,1H3,(H3,15,17,18,19)
• InChIKey: QXNCTVDLTFFAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.58605
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.07426503
• LogD (pH = 7.4): 1.2192917
• Log P: 1.4111582
• Molar Refractivity: 80.7789 cm^3
• Polarizability: 29.32246 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -2.55
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 7