3-[(3-methylpiperidin-1-yl)methyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide

• ChemBase ID: 466758
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(c2n(nc1)CCCN2)NC(=O)c1cc(CN2CC(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1cnn2c1NCCC2
• InChI: InChI=1S/C20H27N5O/c1-15-5-3-9-24(13-15)14-16-6-2-7-17(11-16)20(26)23-18-12-22-25-10-4-8-21-19(18)25/h2,6-7,11-12,15,21H,3-5,8-10,13-14H2,1H3,(H,23,26)
• InChIKey: WYXJADWNRCHMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methylpiperidin-1-yl)methyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide
• IUPAC Traditional name: 3-[(3-methylpiperidin-1-yl)methyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide
• Synonyms: 3-[(3-methylpiperidin-1-yl)methyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.336062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8268155
• LogD (pH = 7.4): 0.9127322
• Log P: 2.1002302
• Molar Refractivity: 117.9947 cm^3
• Polarizability: 39.27909 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.8
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4