N4-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methoxypyrimidine-2,4-diamine

• ChemBase ID: 338341
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: n1c2n(cc1CNc1nc(nc(c1)OC)N)cccc2
• Canonical SMILES: COc1cc(NCc2nc3n(c2)cccc3)nc(n1)N
• InChI: InChI=1S/C13H14N6O/c1-20-12-6-10(17-13(14)18-12)15-7-9-8-19-5-3-2-4-11(19)16-9/h2-6,8H,7H2,1H3,(H3,14,15,17,18)
• InChIKey: LXZJVESWZJVLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methoxypyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methoxypyrimidine-2,4-diamine
• Synonyms: N~4~-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-methoxy-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.329165
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9014776
• LogD (pH = 7.4): 0.8393365
• Log P: 0.99586606
• Molar Refractivity: 78.6215 cm^3
• Polarizability: 27.74561 Å^3
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -2.84
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 4