2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase ID: 336643
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(C(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-11-16(12(2)24-23-11)17(20)19(26)25-9-8-14-15(10-25)22-18(21-14)13-6-4-3-5-7-13/h3-7,17H,8-10,20H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: MBAZZCOWKGARDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• Synonyms: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-2-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739783
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.581623
• LogD (pH = 7.4): 0.21463004
• Log P: 0.5079122
• Molar Refractivity: 110.8498 cm^3
• Polarizability: 38.536873 Å^3
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.52
• LOG S: -3.05
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 3