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

• ChemBase ID: 675960
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: n12c(nc(cc1NC[C@@H]1CC[C@@H](C(=O)NC)CC1)CCC)ccn2
• Canonical SMILES: CCCc1cc(NC[C@@H]2CC[C@H](CC2)C(=O)NC)n2c(n1)ccn2
• InChI: InChI=1S/C18H27N5O/c1-3-4-15-11-17(23-16(22-15)9-10-21-23)20-12-13-5-7-14(8-6-13)18(24)19-2/h9-11,13-14,20H,3-8,12H2,1-2H3,(H,19,24)/t13-,14-
• InChIKey: TUAIZRPYVQGMBA-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.736353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2452288
• LogD (pH = 7.4): 2.2452772
• Log P: 2.2452776
• Molar Refractivity: 105.7439 cm^3
• Polarizability: 36.024315 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: 2.41
• LOG S: -3.66
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 6