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

• ChemBase ID: 861953
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2occc2)c(nc2c(c1)cc(cc2)C)O
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)O)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C21H20N4O2/c1-13-4-5-17-14(9-13)10-16(21(26)24-17)20-19-18(22-12-23-19)6-7-25(20)11-15-3-2-8-27-15/h2-5,8-10,12,20H,6-7,11H2,1H3,(H,22,23)(H,24,26)
• InChIKey: ZUKXNARQCVFHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.781612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9470655
• LogD (pH = 7.4): 3.165143
• Log P: 3.29195
• Molar Refractivity: 102.9491 cm^3
• Polarizability: 40.2554 Å^3
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -2.35
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 3