4-methyl-2-(propan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 781380
• Molecular Formular: C15H17N5OS
• Molecular Mass: 315.39338
• Monoisotopic Mass: 315.11538119
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H17N5OS/c1-9(2)15-19-10(3)12(22-15)14(21)17-7-11-8-18-20-6-4-5-16-13(11)20/h4-6,8-9H,7H2,1-3H3,(H,17,21)
• InChIKey: ZAAFWITUDDWCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(propan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-4-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-5-carboxamide
• Synonyms: 2-isopropyl-4-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.66373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7408752
• LogD (pH = 7.4): 1.7409501
• Log P: 1.7409513
• Molar Refractivity: 95.5874 cm^3
• Polarizability: 31.694225 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.58
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 4