N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)spiro[2.4]heptane-1-carboxamide

• ChemBase ID: 338094
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: C12(C(C1)C(=O)NCc1nc(c3c(n1)cccc3)NCCCc1ccccc1)CCCC2
• Canonical SMILES: O=C(C1CC21CCCC2)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C26H30N4O/c31-25(21-17-26(21)14-6-7-15-26)28-18-23-29-22-13-5-4-12-20(22)24(30-23)27-16-8-11-19-9-2-1-3-10-19/h1-5,9-10,12-13,21H,6-8,11,14-18H2,(H,28,31)(H,27,29,30)
• InChIKey: VCLPQBSIIXDELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)spiro[2.4]heptane-1-carboxamide
• IUPAC Traditional name: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)spiro[2.4]heptane-1-carboxamide
• Synonyms: N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)spiro[2.4]heptane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.386964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.2568965
• LogD (pH = 7.4): 5.2681365
• Log P: 5.2682824
• Molar Refractivity: 124.527 cm^3
• Polarizability: 48.587845 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.95
• LOG S: -7.5
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8