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

• ChemBase ID: 316436
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: n12c(nc(cc1NCC1(CCN(CC1)C)O)c1c(F)cccc1)ccn2
• Canonical SMILES: CN1CCC(CC1)(O)CNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H22FN5O/c1-24-10-7-19(26,8-11-24)13-21-18-12-16(14-4-2-3-5-15(14)20)23-17-6-9-22-25(17)18/h2-6,9,12,21,26H,7-8,10-11,13H2,1H3
• InChIKey: TWAICOQYKBAIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-1-methylpiperidin-4-ol
• Synonyms: 4-({[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-1-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.32298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4150556
• LogD (pH = 7.4): 0.27140218
• Log P: 1.6512922
• Molar Refractivity: 109.8343 cm^3
• Polarizability: 38.435726 Å^3
• Polar Surface Area: 65.69 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: 2.24
• LOG S: -2.7
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 4