N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-6-methylpyridine-2-carboxamide

• ChemBase ID: 481952
• Molecular Formular: C27H28N6O2
• Molecular Mass: 468.55022
• Monoisotopic Mass: 468.22737417
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)c1nc(ccc1)C)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1nc(CNC(=O)c2cccc(n2)C)nc2c1cccc2
• InChI: InChI=1S/C27H28N6O2/c1-19-8-7-11-22(29-19)27(34)28-18-25-30-21-10-4-3-9-20(21)26(31-25)33-16-14-32(15-17-33)23-12-5-6-13-24(23)35-2/h3-13H,14-18H2,1-2H3,(H,28,34)
• InChIKey: RUUYOPFPLVXELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-6-methylpyridine-2-carboxamide
• IUPAC Traditional name: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)-6-methylpyridine-2-carboxamide
• Synonyms: N-({4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl}methyl)-6-methyl-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.402555
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.442101
• LogD (pH = 7.4): 4.450456
• Log P: 4.450564
• Molar Refractivity: 136.7154 cm^3
• Polarizability: 52.21775 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.12
• LOG S: -7.57
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 5