6-ethoxy-4-methyl-2-{4-[4-(pyridin-3-yloxy)piperidin-1-yl]azepan-1-yl}quinazoline

• ChemBase ID: 319075
• Molecular Formular: C27H35N5O2
• Molecular Mass: 461.5991
• Monoisotopic Mass: 461.27907539
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N2CCC(CC2)Oc2cnccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C27H35N5O2/c1-3-33-23-8-9-26-25(18-23)20(2)29-27(30-26)32-14-5-6-21(10-15-32)31-16-11-22(12-17-31)34-24-7-4-13-28-19-24/h4,7-9,13,18-19,21-22H,3,5-6,10-12,14-17H2,1-2H3
• InChIKey: PCNUSQNDEKUHAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-4-methyl-2-{4-[4-(pyridin-3-yloxy)piperidin-1-yl]azepan-1-yl}quinazoline
• IUPAC Traditional name: 6-ethoxy-4-methyl-2-{4-[4-(pyridin-3-yloxy)piperidin-1-yl]azepan-1-yl}quinazoline
• Synonyms: 6-ethoxy-4-methyl-2-{4-[4-(3-pyridinyloxy)-1-piperidinyl]-1-azepanyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.22509445
• LogD (pH = 7.4): 1.8698703
• Log P: 3.521107
• Molar Refractivity: 134.9014 cm^3
• Polarizability: 53.019382 Å^3
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.86
• LOG S: -6.24
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 4