2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-2,3-dihydro-1H-indole

• ChemBase ID: 696989
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: N1(C(=O)C2Nc3c(C2)cc(cc3)C)Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1ccc2c(c1)CC(N2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H18N4O/c1-10-2-3-12-11(6-10)7-14(19-12)16(21)20-5-4-13-15(8-20)18-9-17-13/h2-3,6,9,14,19H,4-5,7-8H2,1H3,(H,17,18)
• InChIKey: SGORDSSXYCQYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-2,3-dihydro-1H-indole
• IUPAC Traditional name: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-2,3-dihydro-1H-indole
• Synonyms: 5-[(5-methyl-2,3-dihydro-1H-indol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21691862
• LogD (pH = 7.4): 0.7316737
• Log P: 0.7483461
• Molar Refractivity: 82.3908 cm^3
• Polarizability: 30.43541 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.61
• LOG S: -1.78
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1