N-methyl-5-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]furan-2-carboxamide

• ChemBase ID: 523222
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: n12c(nc(cc1NCc1oc(C(=O)NC)cc1)c1ccccc1)ccn2
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-20-19(25)16-8-7-14(26-16)12-21-18-11-15(13-5-3-2-4-6-13)23-17-9-10-22-24(17)18/h2-11,21H,12H2,1H3,(H,20,25)
• InChIKey: LDFQHQFFNKHISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]furan-2-carboxamide
• Synonyms: N-methyl-5-{[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-2-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.92
• LOG S: -3.37
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 108.841 cm^3
• Polarizability: 37.447224 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.806535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0271158
• LogD (pH = 7.4): 2.027154
• Log P: 2.0271547