N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-3-(furan-2-yl)-3-phenylpropanamide

• ChemBase ID: 424761
• Molecular Formular: C26H25ClN4O2
• Molecular Mass: 460.9553
• Monoisotopic Mass: 460.16660374
• SMILES: c1(c2c(nc(n1)CNC(=O)CC(c1occc1)c1ccccc1)ccc(c2)Cl)N1CCCC1
• Canonical SMILES: O=C(CC(c1ccco1)c1ccccc1)NCc1nc2ccc(cc2c(n1)N1CCCC1)Cl
• InChI: InChI=1S/C26H25ClN4O2/c27-19-10-11-22-21(15-19)26(31-12-4-5-13-31)30-24(29-22)17-28-25(32)16-20(23-9-6-14-33-23)18-7-2-1-3-8-18/h1-3,6-11,14-15,20H,4-5,12-13,16-17H2,(H,28,32)
• InChIKey: ITOMQBUSSZFFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-3-(furan-2-yl)-3-phenylpropanamide
• IUPAC Traditional name: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-3-(furan-2-yl)-3-phenylpropanamide
• Synonyms: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-3-(2-furyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.571179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.351609
• LogD (pH = 7.4): 5.3526454
• Log P: 5.352661
• Molar Refractivity: 129.7507 cm^3
• Polarizability: 50.305435 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.87
• LOG S: -7.93
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7