(1r,4r)-4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]cyclohexane-1-carboxamide

• ChemBase ID: 451630
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n12c(nc(cc1NC[C@H]1CC[C@H](C(=O)N)CC1)CC)ccn2
• Canonical SMILES: CCc1cc(NC[C@@H]2CC[C@H](CC2)C(=O)N)n2c(n1)ccn2
• InChI: InChI=1S/C16H23N5O/c1-2-13-9-15(21-14(20-13)7-8-19-21)18-10-11-3-5-12(6-4-11)16(17)22/h7-9,11-12,18H,2-6,10H2,1H3,(H2,17,22)/t11-,12-
• InChIKey: KOHZZWYFYMMEBJ-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1r,4r)-4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]cyclohexane-1-carboxamide
• Synonyms: trans-4-{[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.113781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5769837
• LogD (pH = 7.4): 1.5770323
• Log P: 1.5770329
• Molar Refractivity: 96.2462 cm^3
• Polarizability: 32.34681 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.69
• LOG S: -2.84
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 5