2-[(3-benzoylpiperidin-1-yl)methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine

• ChemBase ID: 488567
• Molecular Formular: C26H26N4OS
• Molecular Mass: 442.57584
• Monoisotopic Mass: 442.18273247
• SMILES: n1c(c2c(nc1CN1CC(C(=O)c3ccccc3)CCC1)cccc2)NCc1sccc1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)Cc1nc(NCc2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C26H26N4OS/c31-25(19-8-2-1-3-9-19)20-10-6-14-30(17-20)18-24-28-23-13-5-4-12-22(23)26(29-24)27-16-21-11-7-15-32-21/h1-5,7-9,11-13,15,20H,6,10,14,16-18H2,(H,27,28,29)
• InChIKey: WXMURBCKCWXGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-benzoylpiperidin-1-yl)methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine
• IUPAC Traditional name: 2-[(3-benzoylpiperidin-1-yl)methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine
• Synonyms: phenyl[1-({4-[(2-thienylmethyl)amino]-2-quinazolinyl}methyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.473192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7264366
• LogD (pH = 7.4): 5.462989
• Log P: 5.4883924
• Molar Refractivity: 130.9087 cm^3
• Polarizability: 50.62701 Å^3
• Polar Surface Area: 58.12 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: 4.97
• LOG S: -6.15
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7