1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-6-ol

• ChemBase ID: 642790
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: c1(nc(c2c(n1)cc(c(c2)OC)OC)N)N1CC(O)CNCC1
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)N1CCNCC(C1)O
• InChI: InChI=1S/C15H21N5O3/c1-22-12-5-10-11(6-13(12)23-2)18-15(19-14(10)16)20-4-3-17-7-9(21)8-20/h5-6,9,17,21H,3-4,7-8H2,1-2H3,(H2,16,18,19)
• InChIKey: RBJKFWCUWNBTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-6-ol
• Synonyms: 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505846
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.8246841
• LogD (pH = 7.4): -1.047953
• Log P: 0.49581817
• Molar Refractivity: 87.8333 cm^3
• Polarizability: 33.982784 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.15
• LOG S: 0.46
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 3