2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

• ChemBase ID: 672456
• Molecular Formular: C19H27N7O2
• Molecular Mass: 385.46338
• Monoisotopic Mass: 385.22262314
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)NCc1c(N2CCN(CC2)C)nccc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1CCc2n(C1)c(=O)n(n2)C
• InChI: InChI=1S/C19H27N7O2/c1-23-8-10-25(11-9-23)17-14(4-3-7-20-17)12-21-18(27)15-5-6-16-22-24(2)19(28)26(16)13-15/h3-4,7,15H,5-6,8-13H2,1-2H3,(H,21,27)
• InChIKey: YOPFAVCMPPIJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• Synonyms: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.306087
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5846102
• LogD (pH = 7.4): 0.10171203
• Log P: 0.41087243
• Molar Refractivity: 106.508 cm^3
• Polarizability: 40.00738 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.72
• LOG S: -1.0
• Polar Surface Area: 88.29 Å^2
• Rotatable Bonds: 4