6-chloro-2-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-N-(2-methoxyethyl)quinazolin-4-amine

• ChemBase ID: 462310
• Molecular Formular: C21H24ClN5O3
• Molecular Mass: 429.89996
• Monoisotopic Mass: 429.15676733
• SMILES: n1c(c2c(nc1CN1CCN(C(=O)c3occc3)CC1)ccc(c2)Cl)NCCOC
• Canonical SMILES: COCCNc1nc(CN2CCN(CC2)C(=O)c2ccco2)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C21H24ClN5O3/c1-29-12-6-23-20-16-13-15(22)4-5-17(16)24-19(25-20)14-26-7-9-27(10-8-26)21(28)18-3-2-11-30-18/h2-5,11,13H,6-10,12,14H2,1H3,(H,23,24,25)
• InChIKey: AMLPCMQGWPCAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-N-(2-methoxyethyl)quinazolin-4-amine
• IUPAC Traditional name: 6-chloro-2-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-N-(2-methoxyethyl)quinazolin-4-amine
• Synonyms: 6-chloro-2-{[4-(2-furoyl)-1-piperazinyl]methyl}-N-(2-methoxyethyl)-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.37358
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3601744
• LogD (pH = 7.4): 2.3864777
• Log P: 2.3868237
• Molar Refractivity: 116.5922 cm^3
• Polarizability: 44.589264 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.58
• LOG S: -4.04
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 6