N-cyclopropyl-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperazine-2-carboxamide

• ChemBase ID: 849094
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N1C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1nn2c(c1)nc(cc2C)C)NC1CC1
• InChI: InChI=1S/C17H22N6O2/c1-10-7-11(2)23-15(19-10)8-13(21-23)17(25)22-6-5-18-9-14(22)16(24)20-12-3-4-12/h7-8,12,14,18H,3-6,9H2,1-2H3,(H,20,24)
• InChIKey: WPBVUYJPURBLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.689396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8677298
• LogD (pH = 7.4): -0.4622723
• Log P: -0.29594392
• Molar Refractivity: 102.53 cm^3
• Polarizability: 34.81892 Å^3
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.82
• LOG S: -1.45
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 3