2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 485705
• Molecular Formular: C15H13ClN4OS
• Molecular Mass: 332.80792
• Monoisotopic Mass: 332.04985974
• SMILES: c1(c2c(sc1)ccc(c2)Cl)CNCC(=O)Nc1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C15H13ClN4OS/c16-11-1-2-13-12(5-11)10(9-22-13)6-18-8-15(21)20-14-7-17-3-4-19-14/h1-5,7,9,18H,6,8H2,(H,19,20,21)
• InChIKey: SJWVGEGCVLDTFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-{[(5-chloro-1-benzothien-3-yl)methyl]amino}-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3384495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42544803
• LogD (pH = 7.4): 1.3085831
• Log P: 2.083062
• Molar Refractivity: 87.8125 cm^3
• Polarizability: 34.4127 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.11
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5