2-[cyclopentyl(methyl)amino]-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 736991
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)CN(C1CCCC1)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-24(16-5-3-4-6-16)14-20(26)25-12-11-18-19(13-25)23-21(22-18)15-7-9-17(27-2)10-8-15/h7-10,16H,3-6,11-14H2,1-2H3,(H,22,23)
• InChIKey: YGGJWUVZJXDLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyclopentyl(methyl)amino]-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-[cyclopentyl(methyl)amino]-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• Synonyms: N-{2-[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-N-methylcyclopentanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1616029
• LogD (pH = 7.4): 0.85152185
• Log P: 1.9490263
• Molar Refractivity: 116.009 cm^3
• Polarizability: 41.452637 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.43
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5