N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}quinazolin-4-amine

• ChemBase ID: 764095
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: n1c(c2c(nc1CN1CCC(Oc3cnccc3)CC1)cccc2)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNc1nc(CN2CCC(CC2)Oc2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C28H31N5O2/c1-34-26-11-5-2-7-21(26)12-16-30-28-24-9-3-4-10-25(24)31-27(32-28)20-33-17-13-22(14-18-33)35-23-8-6-15-29-19-23/h2-11,15,19,22H,12-14,16-18,20H2,1H3,(H,30,31,32)
• InChIKey: LQCYMDMAJXXFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}quinazolin-4-amine
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}quinazolin-4-amine
• Synonyms: N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.416911
• LogD (pH = 7.4): 4.192481
• Log P: 4.2182856
• Molar Refractivity: 139.0193 cm^3
• Polarizability: 54.150322 Å^3
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.67
• LOG S: -5.93
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 8