1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]piperidin-4-amine

• ChemBase ID: 573544
• Molecular Formular: C26H30N6O
• Molecular Mass: 442.556
• Monoisotopic Mass: 442.24810961
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(NCc2n[nH]c(c2)c2ccccc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C26H30N6O/c1-3-33-22-9-10-24-23(16-22)18(2)28-26(29-24)32-13-11-20(12-14-32)27-17-21-15-25(31-30-21)19-7-5-4-6-8-19/h4-10,15-16,20,27H,3,11-14,17H2,1-2H3,(H,30,31)
• InChIKey: CCBGFKNLTYPBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]piperidin-4-amine
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.522357
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.024306
• LogD (pH = 7.4): 2.7492225
• Log P: 3.863513
• Molar Refractivity: 131.9263 cm^3
• Polarizability: 52.560684 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.97
• LOG S: -7.39
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 5