2-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxyquinazolin-4-amine

• ChemBase ID: 639739
• Molecular Formular: C17H15N3O4
• Molecular Mass: 325.3187
• Monoisotopic Mass: 325.10625598
• SMILES: n1c(nc2c(c1N)cc(c(c2)OC)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N3O4/c1-21-13-6-10-11(7-14(13)22-2)19-17(20-16(10)18)9-3-4-12-15(5-9)24-8-23-12/h3-7H,8H2,1-2H3,(H2,18,19,20)
• InChIKey: BMABSFDRSFVHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxyquinazolin-4-amine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxyquinazolin-4-amine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxyquinazolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.468723
• LogD (pH = 7.4): 2.9164293
• Log P: 2.926638
• Molar Refractivity: 97.9188 cm^3
• Polarizability: 34.94785 Å^3
• Polar Surface Area: 88.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.2
• LOG S: -2.6
• Polar Surface Area: 88.72 Å^2
• Rotatable Bonds: 3