4-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)quinazoline

• ChemBase ID: 496514
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(Cc2cnc(nc2)c2occc2)CC1
• Canonical SMILES: c1coc(c1)c1ncc(cn1)CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H20N6O/c1-2-5-18-17(4-1)21(25-15-24-18)27-9-7-26(8-10-27)14-16-12-22-20(23-13-16)19-6-3-11-28-19/h1-6,11-13,15H,7-10,14H2
• InChIKey: OCXKZMMXWZUHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)quinazoline
• IUPAC Traditional name: 4-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)quinazoline
• Synonyms: 4-(4-{[2-(2-furyl)-5-pyrimidinyl]methyl}-1-piperazinyl)quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6142231
• LogD (pH = 7.4): 3.0499463
• Log P: 3.209876
• Molar Refractivity: 118.6716 cm^3
• Polarizability: 42.16251 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.66
• LOG S: -2.33
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 4