[4-({[4-(pyrrolidine-1-carbonyl)phenyl]methyl}amino)quinazolin-2-yl]methanol

• ChemBase ID: 782831
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(nc(nc2c1cccc2)CO)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: OCc1nc(NCc2ccc(cc2)C(=O)N2CCCC2)c2c(n1)cccc2
• InChI: InChI=1S/C21H22N4O2/c26-14-19-23-18-6-2-1-5-17(18)20(24-19)22-13-15-7-9-16(10-8-15)21(27)25-11-3-4-12-25/h1-2,5-10,26H,3-4,11-14H2,(H,22,23,24)
• InChIKey: UFXLZUFZPWNCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({[4-(pyrrolidine-1-carbonyl)phenyl]methyl}amino)quinazolin-2-yl]methanol
• IUPAC Traditional name: [4-({[4-(pyrrolidine-1-carbonyl)phenyl]methyl}amino)quinazolin-2-yl]methanol
• Synonyms: (4-{[4-(pyrrolidin-1-ylcarbonyl)benzyl]amino}quinazolin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.567632
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.636695
• LogD (pH = 7.4): 2.6725283
• Log P: 2.6730053
• Molar Refractivity: 106.6598 cm^3
• Polarizability: 40.545544 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -3.42
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5