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

• ChemBase ID: 769738
• Molecular Formular: C17H19N7OS
• Molecular Mass: 369.44406
• Monoisotopic Mass: 369.13717926
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H19N7OS/c25-16(2-1-12-7-14-9-19-5-6-24(14)23-12)21-8-13-11-26-17(22-13)15-10-18-3-4-20-15/h3-4,7,10-11,19H,1-2,5-6,8-9H2,(H,21,25)
• InChIKey: GVLATBMFKDBELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.702285
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5914233
• LogD (pH = 7.4): -0.9176024
• Log P: -0.47908923
• Molar Refractivity: 118.0362 cm^3
• Polarizability: 37.851242 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.69
• LOG S: -2.61
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6