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

• ChemBase ID: 699249
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1c(c(cnc1N)CC)NCC(Oc1cnccc1)C
• Canonical SMILES: CCc1cnc(nc1NCC(Oc1cccnc1)C)N
• InChI: InChI=1S/C14H19N5O/c1-3-11-8-18-14(15)19-13(11)17-7-10(2)20-12-5-4-6-16-9-12/h4-6,8-10H,3,7H2,1-2H3,(H3,15,17,18,19)
• InChIKey: RDECDXKDSVGFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.579535
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.441282
• LogD (pH = 7.4): 1.5835804
• Log P: 1.7677734
• Molar Refractivity: 80.3323 cm^3
• Polarizability: 29.322208 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -2.48
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 6