1-methanesulfonyl-N-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine

• ChemBase ID: 576524
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c1-26(24,25)22-11-8-15(9-12-22)20-18-13-16(14-5-3-2-4-6-14)21-17-7-10-19-23(17)18/h2-7,10,13,15,20H,8-9,11-12H2,1H3
• InChIKey: FNCIEAJGYLBHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-N-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• IUPAC Traditional name: 1-methanesulfonyl-N-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• Synonyms: N-[1-(methylsulfonyl)-4-piperidinyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9968177
• LogD (pH = 7.4): 0.9968562
• Log P: 0.99685675
• Molar Refractivity: 111.3082 cm^3
• Polarizability: 40.100197 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.93
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 3