6-[(diethylamino)methyl]-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 599611
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1cscc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cscc1)CC
• InChI: InChI=1S/C17H21N5OS/c1-3-21(4-2)10-14-8-18-16-15(9-20-22(16)11-14)17(23)19-7-13-5-6-24-12-13/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,19,23)
• InChIKey: HNWWDTQSUPODPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-(3-thienylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.700708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9375173
• LogD (pH = 7.4): 0.8228879
• Log P: 1.8872167
• Molar Refractivity: 107.507 cm^3
• Polarizability: 36.05638 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -4.0
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 7