(1r,4r)-4-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)cyclohexane-1-carboxamide

• ChemBase ID: 319195
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: n12c(nc(cc1NC[C@H]1CC[C@H](C(=O)N)CC1)c1c(F)cccc1)ccn2
• Canonical SMILES: NC(=O)[C@@H]1CC[C@H](CC1)CNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c21-16-4-2-1-3-15(16)17-11-19(26-18(25-17)9-10-24-26)23-12-13-5-7-14(8-6-13)20(22)27/h1-4,9-11,13-14,23H,5-8,12H2,(H2,22,27)/t13-,14-
• InChIKey: XIQFWCPLJRVKCS-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)cyclohexane-1-carboxamide
• IUPAC Traditional name: (1r,4r)-4-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)cyclohexane-1-carboxamide
• Synonyms: trans-4-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.344227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.920868
• LogD (pH = 7.4): 2.9209042
• Log P: 2.9209046
• Molar Refractivity: 112.0084 cm^3
• Polarizability: 39.342117 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: 3.02
• LOG S: -4.46
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 5