1-[3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidin-3-ol

• ChemBase ID: 494561
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n12c(nc(cc1NCCCN1CC(O)CCC1)c1ccccc1)ccn2
• Canonical SMILES: OC1CCCN(C1)CCCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c26-17-8-4-12-24(15-17)13-5-10-21-20-14-18(16-6-2-1-3-7-16)23-19-9-11-22-25(19)20/h1-3,6-7,9,11,14,17,21,26H,4-5,8,10,12-13,15H2
• InChIKey: UEDVDQSUSGJQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidin-3-ol
• Synonyms: 1-{3-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0235453
• LogD (pH = 7.4): 0.62871623
• Log P: 2.1021843
• Molar Refractivity: 114.3729 cm^3
• Polarizability: 40.63977 Å^3
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -2.87
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 6