5-[4-(azepan-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 536427
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1ccc(CN2CCCCCC2)cc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C21H26N4O3/c26-20(25-12-9-17-18(23-14-22-17)19(25)21(27)28)16-7-5-15(6-8-16)13-24-10-3-1-2-4-11-24/h5-8,14,19H,1-4,9-13H2,(H,22,23)(H,27,28)
• InChIKey: GAJQHNKLJGETRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(azepan-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-[4-(azepan-1-ylmethyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[4-(azepan-1-ylmethyl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7268538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3143696
• LogD (pH = 7.4): -0.8243019
• Log P: -0.82353246
• Molar Refractivity: 106.5383 cm^3
• Polarizability: 40.412224 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -3.45
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4