2,5,7-trimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 349246
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c12n(nc(c1C(=O)NC1CCN(Cc3ncccc3)CC1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)NC1CCN(CC1)Cc1ccccn1)c(n2)C
• InChI: InChI=1S/C21H26N6O/c1-14-12-15(2)27-20(23-14)19(16(3)25-27)21(28)24-17-7-10-26(11-8-17)13-18-6-4-5-9-22-18/h4-6,9,12,17H,7-8,10-11,13H2,1-3H3,(H,24,28)
• InChIKey: UVYRWTROPPBGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 2,5,7-trimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 2,5,7-trimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.006251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.78252006
• LogD (pH = 7.4): 0.63434184
• Log P: 0.8046693
• Molar Refractivity: 119.466 cm^3
• Polarizability: 41.059853 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -1.97
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 4