2-{[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-6,7-dimethoxyquinazolin-4-amine

• ChemBase ID: 851071
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: n1c(oc2c1cccc2)C1CCN(Cc2nc(c3c(n2)cc(c(c3)OC)OC)N)CC1
• Canonical SMILES: COc1cc2nc(CN3CCC(CC3)c3nc4c(o3)cccc4)nc(c2cc1OC)N
• InChI: InChI=1S/C23H25N5O3/c1-29-19-11-15-17(12-20(19)30-2)25-21(27-22(15)24)13-28-9-7-14(8-10-28)23-26-16-5-3-4-6-18(16)31-23/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,24,25,27)
• InChIKey: GZOWQMCRLPXWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-6,7-dimethoxyquinazolin-4-amine
• IUPAC Traditional name: 2-{[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-6,7-dimethoxyquinazolin-4-amine
• Synonyms: 2-{[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]methyl}-6,7-dimethoxy-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1382742
• LogD (pH = 7.4): 3.1416743
• Log P: 3.1951632
• Molar Refractivity: 117.6962 cm^3
• Polarizability: 47.080376 Å^3
• Polar Surface Area: 99.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.97
• LOG S: -4.26
• Polar Surface Area: 99.53 Å^2
• Rotatable Bonds: 3