N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-2-(pyridin-2-yl)acetamide

• ChemBase ID: 443444
• Molecular Formular: C25H25N5O
• Molecular Mass: 411.4989
• Monoisotopic Mass: 411.20591045
• SMILES: n1c(c2c(nc1CNC(=O)Cc1ncccc1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(Cc1ccccn1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C25H25N5O/c31-24(17-20-12-6-7-15-26-20)28-18-23-29-22-14-5-4-13-21(22)25(30-23)27-16-8-11-19-9-2-1-3-10-19/h1-7,9-10,12-15H,8,11,16-18H2,(H,28,31)(H,27,29,30)
• InChIKey: AHMSJSCKNLLYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-2-(pyridin-2-yl)acetamide
• IUPAC Traditional name: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-2-(pyridin-2-yl)acetamide
• Synonyms: N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-2-(2-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.025518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4345956
• LogD (pH = 7.4): 4.4728875
• Log P: 4.47339
• Molar Refractivity: 122.8973 cm^3
• Polarizability: 47.68833 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.44
• LOG S: -6.49
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 9