[5-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol

• ChemBase ID: 583098
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1cn(cc1)CCCN(Cc1oc(cc1)CO)Cc1cnccc1
• Canonical SMILES: OCc1ccc(o1)CN(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C18H22N4O2/c23-14-18-5-4-17(24-18)13-22(12-16-3-1-6-19-11-16)9-2-8-21-10-7-20-15-21/h1,3-7,10-11,15,23H,2,8-9,12-14H2
• InChIKey: FRHHPQZWUNHVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-({[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol
• Synonyms: (5-{[[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amino]methyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7260065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2594182
• LogD (pH = 7.4): -0.053783324
• Log P: 0.60122794
• Molar Refractivity: 92.9466 cm^3
• Polarizability: 35.401104 Å^3
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: 0.18
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 9