(3R,4R)-3-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidin-4-ol

• ChemBase ID: 862616
• Molecular Formular: C17H18FN5O
• Molecular Mass: 327.3561232
• Monoisotopic Mass: 327.14953844
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N[C@H]1[C@@H](CCNC1)O
• Canonical SMILES: O[C@@H]1CCNC[C@H]1Nc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C17H18FN5O/c18-12-4-2-1-3-11(12)13-9-17(23-16(21-13)6-8-20-23)22-14-10-19-7-5-15(14)24/h1-4,6,8-9,14-15,19,22,24H,5,7,10H2/t14-,15-/m1/s1
• InChIKey: IJYNGJZNGRGNDH-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidin-4-ol
• Synonyms: (3R*,4R*)-3-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508905
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6846479
• LogD (pH = 7.4): -0.1993932
• Log P: 1.3442829
• Molar Refractivity: 99.4548 cm^3
• Polarizability: 34.755604 Å^3
• Polar Surface Area: 74.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.86
• LOG S: -2.17
• Polar Surface Area: 74.48 Å^2
• Rotatable Bonds: 3