5-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide

• ChemBase ID: 409705
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: C(=O)(c1ncc(nc1)O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C12H14N4O2S/c1-8-10(19-7-15-8)3-4-16(2)12(18)9-5-14-11(17)6-13-9/h5-7H,3-4H2,1-2H3,(H,14,17)
• InChIKey: APKMJAVYIJCNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide
• Synonyms: 5-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.698759
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4480177
• LogD (pH = 7.4): 0.4462231
• Log P: 0.4483726
• Molar Refractivity: 71.6004 cm^3
• Polarizability: 26.736807 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.6
• LOG S: -2.03
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4