N-[2-({7-methylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)ethyl]pyridine-3-carboxamide

• ChemBase ID: 418716
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H16N6O2/c1-11-13(10-20-14-4-6-21-22(11)14)16(24)19-8-7-18-15(23)12-3-2-5-17-9-12/h2-6,9-10H,7-8H2,1H3,(H,18,23)(H,19,24)
• InChIKey: VVOKUJWZBIKJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({7-methylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-({7-methylpyrazolo[1,5-a]pyrimidin-6-yl}formamido)ethyl]pyridine-3-carboxamide
• Synonyms: 7-methyl-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.458142
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41992456
• LogD (pH = 7.4): -0.41485038
• Log P: -0.41478488
• Molar Refractivity: 98.8056 cm^3
• Polarizability: 32.259335 Å^3
• Polar Surface Area: 101.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -2.81
• Polar Surface Area: 101.28 Å^2
• Rotatable Bonds: 5