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

• ChemBase ID: 384283
• Molecular Formular: C17H20N8O2
• Molecular Mass: 368.3931
• Monoisotopic Mass: 368.17092192
• SMILES: n12c(=O)c(c[nH]c1ncn2)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C17H20N8O2/c1-23-5-7-24(8-6-23)14-12(3-2-4-18-14)9-19-15(26)13-10-20-17-21-11-22-25(17)16(13)27/h2-4,10-11H,5-9H2,1H3,(H,19,26)(H,20,21,22)
• InChIKey: HPYXWJGKFVOMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9543295
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.9210429
• LogD (pH = 7.4): -0.23587719
• Log P: 0.0744041
• Molar Refractivity: 102.2621 cm^3
• Polarizability: 36.799335 Å^3
• Polar Surface Area: 108.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.21
• LOG S: -2.16
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 4