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

• ChemBase ID: 731244
• Molecular Formular: C18H17N5S
• Molecular Mass: 335.42608
• Monoisotopic Mass: 335.12046657
• SMILES: n12c(nc(cc1NCCc1ncsc1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1cscn1)c1ccccc1
• InChI: InChI=1S/C18H17N5S/c1-13-9-18-21-16(14-5-3-2-4-6-14)10-17(23(18)22-13)19-8-7-15-11-24-12-20-15/h2-6,9-12,19H,7-8H2,1H3
• InChIKey: WKJZTKFXUPCOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.080505
• LogD (pH = 7.4): 3.081229
• Log P: 3.081238
• Molar Refractivity: 106.5746 cm^3
• Polarizability: 37.201862 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -4.43
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 5