8-[5-(cyclopentylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]quinoline

• ChemBase ID: 733578
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: c12C(N(CCc1[nH]cn2)CC1CCCC1)c1c2ncccc2ccc1
• Canonical SMILES: C1CCC(C1)CN1CCc2c(C1c1cccc3c1nccc3)nc[nH]2
• InChI: InChI=1S/C21H24N4/c1-2-6-15(5-1)13-25-12-10-18-20(24-14-23-18)21(25)17-9-3-7-16-8-4-11-22-19(16)17/h3-4,7-9,11,14-15,21H,1-2,5-6,10,12-13H2,(H,23,24)
• InChIKey: RWKKWATYYYVNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(cyclopentylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]quinoline
• IUPAC Traditional name: 8-[5-(cyclopentylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]quinoline
• Synonyms: 8-[5-(cyclopentylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.884331
• LogD (pH = 7.4): 3.2333887
• Log P: 3.3726313
• Molar Refractivity: 99.754 cm^3
• Polarizability: 39.970684 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.12
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3