N-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyridine-4-carboxamide

• ChemBase ID: 653558
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCNC(=O)c1ccncc1)C
• Canonical SMILES: Cc1cc(NCCNC(=O)c2ccncc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H20N6O/c1-11-10-15(23-16(21-11)12(2)13(3)22-23)19-8-9-20-17(24)14-4-6-18-7-5-14/h4-7,10,19H,8-9H2,1-3H3,(H,20,24)
• InChIKey: QGZXTRHGAGRFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyridine-4-carboxamide
• Synonyms: N-{2-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6460892
• LogD (pH = 7.4): 0.6495243
• Log P: 0.6495683
• Molar Refractivity: 103.3521 cm^3
• Polarizability: 34.03462 Å^3
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.79
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 5