(3S,4R)-4-methyl-3-(2-methylpropyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-ol

• ChemBase ID: 681265
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1nn2c(c1)nccc2)C
• InChI: InChI=1S/C17H24N4O2/c1-12(2)9-13-11-20(8-5-17(13,3)23)16(22)14-10-15-18-6-4-7-21(15)19-14/h4,6-7,10,12-13,23H,5,8-9,11H2,1-3H3/t13-,17+/m0/s1
• InChIKey: FSVUGHASBFVXNZ-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-ol
• Synonyms: (3S*,4R*)-3-isobutyl-4-methyl-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5909313
• LogD (pH = 7.4): 1.5909315
• Log P: 1.5909317
• Molar Refractivity: 98.8029 cm^3
• Polarizability: 33.551838 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: 0.53
• LOG S: -1.96
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 3