1-(propan-2-yl)-2-[5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 641025
• Molecular Formular: C22H24N6
• Molecular Mass: 372.46616
• Monoisotopic Mass: 372.2062448
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnccc2)nc2c(n1C(C)C)cccc2
• Canonical SMILES: CC(n1c(nc2c1cccc2)C1N(CCc2c1nc[nH]2)Cc1cccnc1)C
• InChI: InChI=1S/C22H24N6/c1-15(2)28-19-8-4-3-7-17(19)26-22(28)21-20-18(24-14-25-20)9-11-27(21)13-16-6-5-10-23-12-16/h3-8,10,12,14-15,21H,9,11,13H2,1-2H3,(H,24,25)
• InChIKey: PVFGGUWDJKBCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-2-[5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-isopropyl-2-[5-(pyridin-3-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1,3-benzodiazole
• Synonyms: 4-(1-isopropyl-1H-benzimidazol-2-yl)-5-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9067367
• LogD (pH = 7.4): 2.6721418
• Log P: 2.7129247
• Molar Refractivity: 109.5962 cm^3
• Polarizability: 43.299667 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -1.45
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4