7-{1-[2-(piperidin-1-ylmethyl)benzoyl]piperidin-2-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 62850
• Molecular Formular: C25H30N6O2
• Molecular Mass: 446.5447
• Monoisotopic Mass: 446.24302423
• SMILES: n12c(c(cn2)C(=O)N)nccc1C1N(C(=O)c2c(CN3CCCCC3)cccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccnc2n1ncc2C(=O)N)c1ccccc1CN1CCCCC1
• InChI: InChI=1S/C25H30N6O2/c26-23(32)20-16-28-31-22(11-12-27-24(20)31)21-10-4-7-15-30(21)25(33)19-9-3-2-8-18(19)17-29-13-5-1-6-14-29/h2-3,8-9,11-12,16,21H,1,4-7,10,13-15,17H2,(H2,26,32)
• InChIKey: DWTZPAPYTNXJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{1-[2-(piperidin-1-ylmethyl)benzoyl]piperidin-2-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 7-{1-[2-(piperidin-1-ylmethyl)benzoyl]piperidin-2-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 7-[1-(2-Piperidin-1-ylmethyl-benzoyl)-piperidin-2-yl]-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid amide

Database IDs

• MDL Number: MFCD21606118
• PubChem SID: 162028589
• PubChem CID: 71298852

CALCULATED PROPERTIES

• Acid pKa: 12.318333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71674806
• LogD (pH = 7.4): 1.0366608
• Log P: 2.1479757
• Molar Refractivity: 138.7108 cm^3
• Polarizability: 47.980865 Å^3
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false