[4-({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)quinazolin-2-yl]methanol

• ChemBase ID: 664672
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(nc(nc2c1cccc2)CO)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(Nc1nc(CO)nc2c1cccc2)C
• InChI: InChI=1S/C17H22N6O2/c1-12(17-22-18-11-23(17)8-5-9-25-2)19-16-13-6-3-4-7-14(13)20-15(10-24)21-16/h3-4,6-7,11-12,24H,5,8-10H2,1-2H3,(H,19,20,21)
• InChIKey: NKKORSNFDBHRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)quinazolin-2-yl]methanol
• IUPAC Traditional name: [4-({1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}amino)quinazolin-2-yl]methanol
• Synonyms: [4-({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)quinazolin-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.564886
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6294465
• LogD (pH = 7.4): 0.66164726
• Log P: 0.6620741
• Molar Refractivity: 98.0445 cm^3
• Polarizability: 36.832596 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.48
• LOG S: -2.27
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 8