2-{4-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,3-thiazol-2-yl}pyrazine

• ChemBase ID: 865706
• Molecular Formular: C17H16N8S
• Molecular Mass: 364.42754
• Monoisotopic Mass: 364.12186355
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nc(sc2)c2nccnc2)ccn1
• Canonical SMILES: c1cnc(cn1)c1scc(n1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H16N8S/c1-2-20-15(9-18-1)17-22-12(11-26-17)10-24-5-4-21-16(24)14-7-13-8-19-3-6-25(13)23-14/h1-2,4-5,7,9,11,19H,3,6,8,10H2
• InChIKey: RJYNQBGIAZCNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,3-thiazol-2-yl}pyrazine
• IUPAC Traditional name: 2-{4-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,3-thiazol-2-yl}pyrazine
• Synonyms: 2-(1-{[2-(2-pyrazinyl)-1,3-thiazol-4-yl]methyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7091776
• LogD (pH = 7.4): 0.09566956
• Log P: 0.66377103
• Molar Refractivity: 128.4136 cm^3
• Polarizability: 38.10315 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.48
• LOG S: -1.75
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 4