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

• ChemBase ID: 327227
• Molecular Formular: C20H19N5S
• Molecular Mass: 361.46336
• Monoisotopic Mass: 361.13611663
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cscc1)Cc1n(c2ncccc2)ccc1
• Canonical SMILES: c1ccc(nc1)n1cccc1CN1CCc2c(C1c1cscc1)nc[nH]2
• InChI: InChI=1S/C20H19N5S/c1-2-8-21-18(5-1)25-9-3-4-16(25)12-24-10-6-17-19(23-14-22-17)20(24)15-7-11-26-13-15/h1-5,7-9,11,13-14,20H,6,10,12H2,(H,22,23)
• InChIKey: ZCRVGLOIDZMHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2548535
• LogD (pH = 7.4): 3.2354577
• Log P: 3.308482
• Molar Refractivity: 114.1936 cm^3
• Polarizability: 39.465576 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -2.1
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4