(3S,4R)-3-benzyl-4-methyl-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-ol

• ChemBase ID: 839621
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H22N4O2/c1-20(26)8-11-23(14-16(20)12-15-6-3-2-4-7-15)19(25)17-13-22-24-10-5-9-21-18(17)24/h2-7,9-10,13,16,26H,8,11-12,14H2,1H3/t16-,20+/m0/s1
• InChIKey: NXQBMGCEZILYLX-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-4-methyl-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-4-methyl-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-4-methyl-1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6072941
• LogD (pH = 7.4): 1.6072974
• Log P: 1.6072975
• Molar Refractivity: 110.1203 cm^3
• Polarizability: 37.60789 Å^3
• Polar Surface Area: 70.73 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: -0.07
• LOG S: -3.0
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 3