N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 393081
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c12n(ncc1CNC(=O)c1sc3c(c1)CCCC3)cccn2
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H16N4OS/c21-16(14-8-11-4-1-2-5-13(11)22-14)18-9-12-10-19-20-7-3-6-17-15(12)20/h3,6-8,10H,1-2,4-5,9H2,(H,18,21)
• InChIKey: VMXDVBCZPNIAHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9493184
• LogD (pH = 7.4): 2.9493368
• Log P: 2.949337
• Molar Refractivity: 96.6715 cm^3
• Polarizability: 31.822134 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.67
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 3