2-(2-aminoethyl)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}quinazolin-4-amine

• ChemBase ID: 575277
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(nc(nc2c1cccc2)CCN)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNc1nc(CCN)nc2c1cccc2
• InChI: InChI=1S/C17H22N6O/c1-24-9-8-23-12-19-10-13(23)11-20-17-14-4-2-3-5-15(14)21-16(22-17)6-7-18/h2-5,10,12H,6-9,11,18H2,1H3,(H,20,21,22)
• InChIKey: QJTGBCMNFUHWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.848156
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7752125
• LogD (pH = 7.4): -1.0954379
• Log P: 0.9391808
• Molar Refractivity: 95.3764 cm^3
• Polarizability: 36.699516 Å^3
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -2.1
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 8