3-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}formamido)-N-phenylpropanamide

• ChemBase ID: 532671
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCCC(=O)Nc1ccccc1)C
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C18H19N5O2/c1-12-10-16-21-15(11-13(2)23(16)22-12)18(25)19-9-8-17(24)20-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: WWWNJVFNRAPEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}formamido)-N-phenylpropanamide
• IUPAC Traditional name: 3-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}formamido)-N-phenylpropanamide
• Synonyms: N-(3-anilino-3-oxopropyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.856526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5931784
• LogD (pH = 7.4): 1.5933661
• Log P: 1.5933688
• Molar Refractivity: 106.1792 cm^3
• Polarizability: 35.087337 Å^3
• Polar Surface Area: 88.39 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -2.91
• Polar Surface Area: 88.39 Å^2