5-(cyclopentylmethyl)-4-(3,5-dimethoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 572426
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c12C(N(CCc1[nH]cn2)CC1CCCC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C1N(CCc2c1nc[nH]2)CC1CCCC1
• InChI: InChI=1S/C20H27N3O2/c1-24-16-9-15(10-17(11-16)25-2)20-19-18(21-13-22-19)7-8-23(20)12-14-5-3-4-6-14/h9-11,13-14,20H,3-8,12H2,1-2H3,(H,21,22)
• InChIKey: MDDFPZYZRKSTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclopentylmethyl)-4-(3,5-dimethoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-(cyclopentylmethyl)-4-(3,5-dimethoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-(cyclopentylmethyl)-4-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.939139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4542162
• LogD (pH = 7.4): 2.7706184
• Log P: 2.8996341
• Molar Refractivity: 98.7591 cm^3
• Polarizability: 38.32741 Å^3
• Polar Surface Area: 50.38 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: 2.77
• LOG S: -4.05
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5