(cyclobutylmethyl)({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)(oxolan-2-ylmethyl)amine

• ChemBase ID: 686981
• Molecular Formular: C28H35N5O3
• Molecular Mass: 489.6092
• Monoisotopic Mass: 489.27399001
• SMILES: c1(nc(nc2c1cccc2)CN(CC1OCCC1)CC1CCC1)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)c1nc(CN(CC2CCCO2)CC2CCC2)nc2c1cccc2
• InChI: InChI=1S/C28H35N5O3/c34-28(25-11-5-17-36-25)33-14-12-32(13-15-33)27-23-9-1-2-10-24(23)29-26(30-27)20-31(18-21-6-3-7-21)19-22-8-4-16-35-22/h1-2,5,9-11,17,21-22H,3-4,6-8,12-16,18-20H2
• InChIKey: HSLDFQOFERFRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclobutylmethyl)({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: (cyclobutylmethyl)({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)(oxolan-2-ylmethyl)amine
• Synonyms: (cyclobutylmethyl)({4-[4-(2-furoyl)-1-piperazinyl]-2-quinazolinyl}methyl)(tetrahydro-2-furanylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4905472
• LogD (pH = 7.4): 3.908164
• Log P: 4.0779095
• Molar Refractivity: 139.7764 cm^3
• Polarizability: 54.135742 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.84
• LOG S: -4.2
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 8