7-chloro-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 704697
• Molecular Formular: C16H15ClN4O
• Molecular Mass: 314.7695
• Monoisotopic Mass: 314.0934388
• SMILES: n1(c(cc2c1c(Cl)ccc2)C(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C16H15ClN4O/c1-10-7-19-12(8-18-10)9-20-16(22)14-6-11-4-3-5-13(17)15(11)21(14)2/h3-8H,9H2,1-2H3,(H,20,22)
• InChIKey: XQHUOOMFVMMPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 7-chloro-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]indole-2-carboxamide
• Synonyms: 7-chloro-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.708484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3960012
• LogD (pH = 7.4): 1.3960161
• Log P: 1.3960164
• Molar Refractivity: 85.0667 cm^3
• Polarizability: 33.41866 Å^3
• Polar Surface Area: 59.81 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: 1.46
• LOG S: -2.74
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3