5-chloro-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 400728
• Molecular Formular: C16H15ClN4O
• Molecular Mass: 314.7695
• Monoisotopic Mass: 314.0934388
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H15ClN4O/c1-9-6-19-12(7-18-9)8-20-16(22)15-10(2)13-5-11(17)3-4-14(13)21-15/h3-7,21H,8H2,1-2H3,(H,20,22)
• InChIKey: BIHUDZGZCXWHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-chloro-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide
• Synonyms: 5-chloro-3-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.433844
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6857464
• LogD (pH = 7.4): 1.6857611
• Log P: 1.6857617
• Molar Refractivity: 85.2112 cm^3
• Polarizability: 33.402744 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.44
• LOG S: -5.26
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3