2-amino-2-methyl-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 568921
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C(N)(C)C)C2
• Canonical SMILES: O=C(C(N)(C)C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-16(2,17)15(21)20-9-8-12-13(10-20)19-14(18-12)11-6-4-3-5-7-11/h3-7H,8-10,17H2,1-2H3,(H,18,19)
• InChIKey: IGYQKQYKJILMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 2-amino-2-methyl-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• Synonyms: 2-methyl-1-oxo-1-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.740387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0781493
• LogD (pH = 7.4): -0.3188574
• Log P: 0.9378975
• Molar Refractivity: 92.2705 cm^3
• Polarizability: 32.303616 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -2.38
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2