N-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 467973
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(nc2c([nH]1)CCNC2)c1cnc(NC(=O)C(C)(C)C)cc1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cn1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C16H21N5O/c1-16(2,3)15(22)21-13-5-4-10(8-18-13)14-19-11-6-7-17-9-12(11)20-14/h4-5,8,17H,6-7,9H2,1-3H3,(H,19,20)(H,18,21,22)
• InChIKey: CXJMDHVZMGWPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: 2,2-dimethyl-N-[5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)pyridin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.666689
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8946409
• LogD (pH = 7.4): 0.83416706
• Log P: 1.6645868
• Molar Refractivity: 96.8597 cm^3
• Polarizability: 33.15791 Å^3
• Polar Surface Area: 82.7 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: 1.39
• LOG S: -2.57
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3