3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}propanamide

• ChemBase ID: 492300
• Molecular Formular: C16H17N5OS2
• Molecular Mass: 359.46908
• Monoisotopic Mass: 359.08745219
• SMILES: c1(nc(cs1)CCNC(=O)CCc1c(ncs1)C)c1nccnc1
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H17N5OS2/c1-11-14(24-10-20-11)2-3-15(22)19-5-4-12-9-23-16(21-12)13-8-17-6-7-18-13/h6-10H,2-5H2,1H3,(H,19,22)
• InChIKey: QDTJTQANOGCWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}propanamide
• Synonyms: 3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[2-(2-pyrazinyl)-1,3-thiazol-4-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.809903
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0715907
• LogD (pH = 7.4): 1.0719206
• Log P: 1.0719248
• Molar Refractivity: 102.8375 cm^3
• Polarizability: 36.19274 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.91
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 7