6-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 411949
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c12c(C(=O)NC3CN(C(=O)c4sccc4)CCC3)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H19N5O2S/c1-12-8-19-16-14(9-20-23(16)10-12)17(24)21-13-4-2-6-22(11-13)18(25)15-5-3-7-26-15/h3,5,7-10,13H,2,4,6,11H2,1H3,(H,21,24)
• InChIKey: WEYBSSBRLPQXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-methyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.918731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7188662
• LogD (pH = 7.4): 1.7188684
• Log P: 1.7188696
• Molar Refractivity: 109.8518 cm^3
• Polarizability: 36.641846 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.29
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 3