N-methyl-N-(pyrazin-2-ylmethyl)-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase ID: 482825
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: C(=O)(N(Cc1nccnc1)C)CSc1ccncc1
• Canonical SMILES: O=C(N(Cc1cnccn1)C)CSc1ccncc1
• InChI: InChI=1S/C13H14N4OS/c1-17(9-11-8-15-6-7-16-11)13(18)10-19-12-2-4-14-5-3-12/h2-8H,9-10H2,1H3
• InChIKey: APHYXZRRVWLLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(pyrazin-2-ylmethyl)-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC Traditional name: N-methyl-N-(pyrazin-2-ylmethyl)-2-(pyridin-4-ylsulfanyl)acetamide
• Synonyms: N-methyl-N-(pyrazin-2-ylmethyl)-2-(pyridin-4-ylthio)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: -0.71
• LOG S: -1.91
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.54049146
• LogD (pH = 7.4): -0.44003928
• Log P: -0.43855038
• Molar Refractivity: 74.2844 cm^3
• Polarizability: 28.853874 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.81824
• H Acceptors: 4
• H Donor: 0