1-[3-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidin-3-ol

• ChemBase ID: 387444
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n12c(nc(cc1NCCCN1CC(O)CCC1)c1ccccc1)cc(n2)C
• Canonical SMILES: OC1CCCN(C1)CCCNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-16-13-21-23-19(17-7-3-2-4-8-17)14-20(26(21)24-16)22-10-6-12-25-11-5-9-18(27)15-25/h2-4,7-8,13-14,18,22,27H,5-6,9-12,15H2,1H3
• InChIKey: AFAYGJSHXBRFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidin-3-ol
• Synonyms: 1-{3-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.89461917
• LogD (pH = 7.4): 0.75642234
• Log P: 2.2335544
• Molar Refractivity: 118.9644 cm^3
• Polarizability: 42.402943 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: 2.94
• LOG S: -3.37
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 6