N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 695117
• Molecular Formular: C17H15N5S
• Molecular Mass: 321.3995
• Monoisotopic Mass: 321.10481651
• SMILES: n12c(nc(cc1NCc1nc(sc1)C)c1ccccc1)ccn2
• Canonical SMILES: Cc1scc(n1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H15N5S/c1-12-20-14(11-23-12)10-18-17-9-15(13-5-3-2-4-6-13)21-16-7-8-19-22(16)17/h2-9,11,18H,10H2,1H3
• InChIKey: LXKIQBIGAQFXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8348844
• LogD (pH = 7.4): 2.835907
• Log P: 2.8359199
• Molar Refractivity: 101.7244 cm^3
• Polarizability: 35.43908 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.02
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4