N4-[(2-ethoxypyridin-3-yl)methyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase ID: 497885
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1c(c(cnc1N)CC)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNc1nc(N)ncc1CC
• InChI: InChI=1S/C14H19N5O/c1-3-10-8-18-14(15)19-12(10)17-9-11-6-5-7-16-13(11)20-4-2/h5-8H,3-4,9H2,1-2H3,(H3,15,17,18,19)
• InChIKey: GGYJSLVNFFUCHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2-ethoxypyridin-3-yl)methyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(2-ethoxypyridin-3-yl)methyl]-5-ethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(2-ethoxypyridin-3-yl)methyl]-5-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.573715
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9725155
• LogD (pH = 7.4): 2.047644
• Log P: 2.2252162
• Molar Refractivity: 81.4992 cm^3
• Polarizability: 29.320915 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: 2.82
• LOG S: -2.73
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 6