3-{[4-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]methyl}phenol

• ChemBase ID: 856412
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n12c(cc(nc1ccn2)CC)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CCc1cc(NC2CCN(CC2)Cc2cccc(c2)O)n2c(n1)ccn2
• InChI: InChI=1S/C20H25N5O/c1-2-16-13-20(25-19(22-16)6-9-21-25)23-17-7-10-24(11-8-17)14-15-4-3-5-18(26)12-15/h3-6,9,12-13,17,23,26H,2,7-8,10-11,14H2,1H3
• InChIKey: NYEHWIJGKXRCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 3-{[4-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-1-yl]methyl}phenol
• Synonyms: 3-({4-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.443787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.034160726
• LogD (pH = 7.4): 1.7305031
• Log P: 2.3011138
• Molar Refractivity: 114.4837 cm^3
• Polarizability: 39.168488 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: 2.73
• LOG S: -2.51
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 5