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

• ChemBase ID: 421820
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cocc2)nc2c(n1C(C)C)cccc2
• Canonical SMILES: CC(n1c(nc2c1cccc2)C1N(CCc2c1nc[nH]2)Cc1cocc1)C
• InChI: InChI=1S/C21H23N5O/c1-14(2)26-18-6-4-3-5-16(18)24-21(26)20-19-17(22-13-23-19)7-9-25(20)11-15-8-10-27-12-15/h3-6,8,10,12-14,20H,7,9,11H2,1-2H3,(H,22,23)
• InChIKey: UHHOBBWRDKWOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.270259
• LogD (pH = 7.4): 3.0299494
• Log P: 3.0708427
• Molar Refractivity: 104.2665 cm^3
• Polarizability: 41.039845 Å^3
• Polar Surface Area: 62.88 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: 2.81
• LOG S: -3.23
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 4