2-{[6-(cyclohex-1-en-1-yl)quinazolin-4-yl]amino}ethan-1-ol

• ChemBase ID: 323333
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c12cc(C3=CCCCC3)ccc2ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)C1=CCCCC1
• InChI: InChI=1S/C16H19N3O/c20-9-8-17-16-14-10-13(12-4-2-1-3-5-12)6-7-15(14)18-11-19-16/h4,6-7,10-11,20H,1-3,5,8-9H2,(H,17,18,19)
• InChIKey: WZSWXFDCCNDJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(cyclohex-1-en-1-yl)quinazolin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[6-(cyclohex-1-en-1-yl)quinazolin-4-yl]amino}ethanol
• Synonyms: 2-[(6-cyclohex-1-en-1-ylquinazolin-4-yl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5855055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5674443
• LogD (pH = 7.4): 2.6491876
• Log P: 2.6503394
• Molar Refractivity: 82.6417 cm^3
• Polarizability: 31.663479 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.11
• LOG S: -3.82
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4