methyl 3-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase ID: 633801
• Molecular Formular: C24H23N5O4S
• Molecular Mass: 477.53552
• Monoisotopic Mass: 477.14707524
• SMILES: c12n(nc(c1)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc3cscc3)c1)c(cc(n2)C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cc3n(n2)c(C)cc(n3)C)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C24H23N5O4S/c1-14-6-15(2)29-21(26-14)11-20(28-29)23(31)25-12-17-7-18(24(32)33-3)10-19(8-17)27-22(30)9-16-4-5-34-13-16/h4-8,10-11,13H,9,12H2,1-3H3,(H,25,31)(H,27,30)
• InChIKey: GCZKJWXSSWHSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• Synonyms: methyl 3-({[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]amino}methyl)-5-[(3-thienylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.334922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0245087
• LogD (pH = 7.4): 3.0245125
• Log P: 3.024513
• Molar Refractivity: 140.4465 cm^3
• Polarizability: 47.801113 Å^3
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.31
• LOG S: -7.73
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 7