3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(1,3-thiazol-2-yl)benzamide

• ChemBase ID: 348176
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: N(c1nccs1)C(=O)c1cc(CN(Cc2nccnc2)C)ccc1
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(c1)C(=O)Nc1nccs1
• InChI: InChI=1S/C17H17N5OS/c1-22(12-15-10-18-5-6-19-15)11-13-3-2-4-14(9-13)16(23)21-17-20-7-8-24-17/h2-10H,11-12H2,1H3,(H,20,21,23)
• InChIKey: HTIQXJRIONDSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-(1,3-thiazol-2-yl)benzamide
• Synonyms: 3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-N-1,3-thiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.031302
• LogD (pH = 7.4): 1.6994002
• Log P: 1.7201704
• Molar Refractivity: 94.5925 cm^3
• Polarizability: 35.57487 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -2.56
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6