7-chloro-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-amine

• ChemBase ID: 358047
• Molecular Formular: C13H13ClN6
• Molecular Mass: 288.73552
• Monoisotopic Mass: 288.08902213
• SMILES: c1(n(cnn1)C)CN(c1nc2cc(ccc2nc1)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc(cn2)N(Cc1nncn1C)C
• InChI: InChI=1S/C13H13ClN6/c1-19(7-13-18-16-8-20(13)2)12-6-15-10-4-3-9(14)5-11(10)17-12/h3-6,8H,7H2,1-2H3
• InChIKey: MZWNTDXHCIMHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-amine
• IUPAC Traditional name: 7-chloro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-2-amine
• Synonyms: 7-chloro-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-quinoxalinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5477835
• LogD (pH = 7.4): 1.5480155
• Log P: 1.5480183
• Molar Refractivity: 79.0046 cm^3
• Polarizability: 30.029833 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.32
• LOG S: -2.43
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3