2-chloro-N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzamide

• ChemBase ID: 486509
• Molecular Formular: C19H22ClN5O
• Molecular Mass: 371.86388
• Monoisotopic Mass: 371.15128803
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCNC(=O)c1c(Cl)cccc1)CC
• Canonical SMILES: CCc1cc(NCCNC(=O)c2ccccc2Cl)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H22ClN5O/c1-4-14-11-17(25-18(23-14)12(2)13(3)24-25)21-9-10-22-19(26)15-7-5-6-8-16(15)20/h5-8,11,21H,4,9-10H2,1-3H3,(H,22,26)
• InChIKey: QEFNCSWROAUKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzamide
• Synonyms: 2-chloro-N-{2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1714995
• LogD (pH = 7.4): 3.1718168
• Log P: 3.1718214
• Molar Refractivity: 114.9407 cm^3
• Polarizability: 38.65853 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.4
• LOG S: -4.82
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 6