N-tert-butyl-2-({3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)acetamide

• ChemBase ID: 501537
• Molecular Formular: C14H18ClN5O2
• Molecular Mass: 323.77802
• Monoisotopic Mass: 323.11490252
• SMILES: c12n(nc(c1Cl)C(=O)NCC(=O)NC(C)(C)C)cc(cn2)C
• Canonical SMILES: O=C(NC(C)(C)C)CNC(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C14H18ClN5O2/c1-8-5-16-12-10(15)11(19-20(12)7-8)13(22)17-6-9(21)18-14(2,3)4/h5,7H,6H2,1-4H3,(H,17,22)(H,18,21)
• InChIKey: SLKHHJSDFGDGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-({3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)acetamide
• IUPAC Traditional name: N-tert-butyl-2-({3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)acetamide
• Synonyms: N-[2-(tert-butylamino)-2-oxoethyl]-3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.136392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1792809
• LogD (pH = 7.4): 1.1792111
• Log P: 1.1792818
• Molar Refractivity: 93.8318 cm^3
• Polarizability: 31.289797 Å^3
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.57
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 4