3-{5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase ID: 759499
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: C1(C(C1)(C)C)(C(=O)N1Cc2nc([nH]c2CC1)c1cnccc1)c1sccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C21H22N4OS/c1-20(2)13-21(20,17-6-4-10-27-17)19(26)25-9-7-15-16(12-25)24-18(23-15)14-5-3-8-22-11-14/h3-6,8,10-11H,7,9,12-13H2,1-2H3,(H,23,24)
• InChIKey: BHOUUJMZNQGRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC Traditional name: 3-{5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• Synonyms: 5-{[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.4433672
• LogD (pH = 7.4): 2.6097608
• Log P: 2.612387
• Molar Refractivity: 115.4555 cm^3
• Polarizability: 41.075886 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.449906
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.91
• LOG S: -4.45
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3