6,7-dimethoxy-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinazoline-2,4-diamine

• ChemBase ID: 609814
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1c(c2c(nc1NCC1Cc3c(OCC1)cccc3)cc(c(c2)OC)OC)N
• Canonical SMILES: COc1cc2nc(NCC3CCOc4c(C3)cccc4)nc(c2cc1OC)N
• InChI: InChI=1S/C21H24N4O3/c1-26-18-10-15-16(11-19(18)27-2)24-21(25-20(15)22)23-12-13-7-8-28-17-6-4-3-5-14(17)9-13/h3-6,10-11,13H,7-9,12H2,1-2H3,(H3,22,23,24,25)
• InChIKey: LRONQMGKWNRRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinazoline-2,4-diamine
• IUPAC Traditional name: 6,7-dimethoxy-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinazoline-2,4-diamine
• Synonyms: 6,7-dimethoxy-N~2~-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.690422
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6092488
• LogD (pH = 7.4): 2.8941455
• Log P: 3.2182875
• Molar Refractivity: 110.0524 cm^3
• Polarizability: 42.02234 Å^3
• Polar Surface Area: 91.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.87
• LOG S: -4.42
• Polar Surface Area: 91.52 Å^2
• Rotatable Bonds: 5