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

• ChemBase ID: 552012
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2occc2)nc2c(n1CC=C)cccc2
• Canonical SMILES: C=CCn1c(nc2c1cccc2)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C21H21N5O/c1-2-10-26-18-8-4-3-7-16(18)24-21(26)20-19-17(22-14-23-19)9-11-25(20)13-15-6-5-12-27-15/h2-8,12,14,20H,1,9-11,13H2,(H,22,23)
• InChIKey: FOZMAZHKBFVFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1500716
• LogD (pH = 7.4): 2.9079456
• Log P: 2.9487107
• Molar Refractivity: 104.1393 cm^3
• Polarizability: 40.88414 Å^3
• Polar Surface Area: 62.88 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: 2.63
• LOG S: -3.06
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 5