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

• ChemBase ID: 549191
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: C1(c2c([nH]cn2)CCN1Cc1ccc(NC(=O)C)cc1)c1n(ccn1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2c(C1c1nccn1C)nc[nH]2
• InChI: InChI=1S/C19H22N6O/c1-13(26)23-15-5-3-14(4-6-15)11-25-9-7-16-17(22-12-21-16)18(25)19-20-8-10-24(19)2/h3-6,8,10,12,18H,7,9,11H2,1-2H3,(H,21,22)(H,23,26)
• InChIKey: HTVWAOTXXJALAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[4-(1-methyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[4-(1-methylimidazol-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[4-(1-methyl-1H-imidazol-2-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.887458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14420371
• LogD (pH = 7.4): 0.93791103
• Log P: 0.9901964
• Molar Refractivity: 101.493 cm^3
• Polarizability: 37.86214 Å^3
• Polar Surface Area: 78.84 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: -0.48
• LOG S: -2.65
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4