3-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 323308
• Molecular Formular: C21H20F2N4O
• Molecular Mass: 382.4065064
• Monoisotopic Mass: 382.16051772
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cc(N(C)C)ccc1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H20F2N4O/c1-26(2)15-5-3-4-13(10-15)21(28)27-9-8-18-19(12-27)25-20(24-18)16-7-6-14(22)11-17(16)23/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,25)
• InChIKey: ZROLTOZHCDHFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 3-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N,N-dimethylaniline
• Synonyms: (3-{[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.982522
• LogD (pH = 7.4): 3.106251
• Log P: 3.1081195
• Molar Refractivity: 115.2355 cm^3
• Polarizability: 38.789658 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.08
• LOG S: -3.76
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3