6-ethyl-N4-[(4-methoxypyridin-2-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 693388
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1c(c(c(nc1N)CC)C)NCc1nccc(c1)OC
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1nccc(c1)OC
• InChI: InChI=1S/C14H19N5O/c1-4-12-9(2)13(19-14(15)18-12)17-8-10-7-11(20-3)5-6-16-10/h5-7H,4,8H2,1-3H3,(H3,15,17,18,19)
• InChIKey: GWAFCPJUQIPBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N4-[(4-methoxypyridin-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-ethyl-N4-[(4-methoxypyridin-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
• Synonyms: 6-ethyl-N~4~-[(4-methoxypyridin-2-yl)methyl]-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.755842
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.10333929
• LogD (pH = 7.4): 1.2836266
• Log P: 1.74276
• Molar Refractivity: 80.5323 cm^3
• Polarizability: 29.238693 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -2.39
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 5