N-[(5-methylpyrazin-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 765402
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: S1C(C(=O)NCc2ncc(nc2)C)Cc2c1cccc2
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C15H15N3OS/c1-10-7-17-12(8-16-10)9-18-15(19)14-6-11-4-2-3-5-13(11)20-14/h2-5,7-8,14H,6,9H2,1H3,(H,18,19)
• InChIKey: LNHCRHAAPBPSIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylpyrazin-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[(5-methylpyrazin-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• Synonyms: N-[(5-methylpyrazin-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.203141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9386458
• LogD (pH = 7.4): 0.93866014
• Log P: 0.9386609
• Molar Refractivity: 79.191 cm^3
• Polarizability: 30.78047 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.04
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3