3-{[3-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]methyl}phenol

• ChemBase ID: 503582
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n12c(cc(nc1ccn2)CC)NC1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: CCc1cc(NC2CCCN(C2)Cc2cccc(c2)O)n2c(n1)ccn2
• InChI: InChI=1S/C20H25N5O/c1-2-16-12-20(25-19(22-16)8-9-21-25)23-17-6-4-10-24(14-17)13-15-5-3-7-18(26)11-15/h3,5,7-9,11-12,17,23,26H,2,4,6,10,13-14H2,1H3
• InChIKey: PWQBCXDLJIPVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 3-{[3-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]methyl}phenol
• Synonyms: 3-({3-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.446065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39178088
• LogD (pH = 7.4): 2.158446
• Log P: 2.7542531
• Molar Refractivity: 114.2629 cm^3
• Polarizability: 39.168465 Å^3
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -2.57
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 5