N-[2-(5-methyl-4-{[methyl({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amino]methyl}-1,3-oxazol-2-yl)phenyl]thiophene-3-carboxamide

• ChemBase ID: 709449
• Molecular Formular: C27H25N5O2S
• Molecular Mass: 483.5847
• Monoisotopic Mass: 483.17289607
• SMILES: c1(nc(c(o1)C)CN(Cc1n(ccc1)c1cnccc1)C)c1c(NC(=O)c2cscc2)cccc1
• Canonical SMILES: CN(Cc1cccn1c1cccnc1)Cc1nc(oc1C)c1ccccc1NC(=O)c1ccsc1
• InChI: InChI=1S/C27H25N5O2S/c1-19-25(17-31(2)16-22-8-6-13-32(22)21-7-5-12-28-15-21)30-27(34-19)23-9-3-4-10-24(23)29-26(33)20-11-14-35-18-20/h3-15,18H,16-17H2,1-2H3,(H,29,33)
• InChIKey: FSPLZTKQSHZITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methyl-4-{[methyl({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amino]methyl}-1,3-oxazol-2-yl)phenyl]thiophene-3-carboxamide
• IUPAC Traditional name: N-[2-(5-methyl-4-{[methyl({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})amino]methyl}-1,3-oxazol-2-yl)phenyl]thiophene-3-carboxamide
• Synonyms: N-(2-{5-methyl-4-[(methyl{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.923115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6613576
• LogD (pH = 7.4): 4.2558055
• Log P: 4.4229846
• Molar Refractivity: 159.7641 cm^3
• Polarizability: 53.351795 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.1
• LOG S: -5.06
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8