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

• ChemBase ID: 607967
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCCNC(=O)c1cnccc1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H18N6O2/c1-11-8-15-21-14(9-12(2)23(15)22-11)17(25)20-7-6-19-16(24)13-4-3-5-18-10-13/h3-5,8-10H,6-7H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: YEMZVYYLPFSEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.663855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09714388
• LogD (pH = 7.4): 0.10236831
• Log P: 0.102435604
• Molar Refractivity: 103.0251 cm^3
• Polarizability: 34.017944 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: 0.38
• LOG S: -1.99
• Polar Surface Area: 101.28 Å^2
• Rotatable Bonds: 5