2-amino-4-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 741561
• Molecular Formular: C12H12N6OS
• Molecular Mass: 288.32828
• Monoisotopic Mass: 288.07933003
• SMILES: c1(c(nc(s1)N)C)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: Nc1nc(c(s1)C(=O)NCc1cnn2c1nccc2)C
• InChI: InChI=1S/C12H12N6OS/c1-7-9(20-12(13)17-7)11(19)15-5-8-6-16-18-4-2-3-14-10(8)18/h2-4,6H,5H2,1H3,(H2,13,17)(H,15,19)
• InChIKey: XCDUHNDVBSTHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22722462
• LogD (pH = 7.4): 0.22965735
• Log P: 0.22968853
• Molar Refractivity: 86.119 cm^3
• Polarizability: 27.439499 Å^3
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -2.32
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 3