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

• ChemBase ID: 480134
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCNC(=O)c1c(Cl)cccc1)C
• Canonical SMILES: Cc1cc(NCCNC(=O)c2ccccc2Cl)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H20ClN5O/c1-11-10-16(24-17(22-11)12(2)13(3)23-24)20-8-9-21-18(25)14-6-4-5-7-15(14)19/h4-7,10,20H,8-9H2,1-3H3,(H,21,25)
• InChIKey: DCUCUTVTZNWKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.594311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.470957
• LogD (pH = 7.4): 2.471281
• Log P: 2.4712853
• Molar Refractivity: 110.3138 cm^3
• Polarizability: 36.823013 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -4.26