(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-ol

• ChemBase ID: 420701
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n12c(nc(cc1N1C[C@H]([C@H](c3cc4c(OCO4)cc3)CC1)O)C)cc(n2)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H22N4O3/c1-12-8-20(24-19(21-12)7-13(2)22-24)23-6-5-15(16(25)10-23)14-3-4-17-18(9-14)27-11-26-17/h3-4,7-9,15-16,25H,5-6,10-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: IVHIISBMIRPONJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455023
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0101416
• LogD (pH = 7.4): 2.0105157
• Log P: 2.0105207
• Molar Refractivity: 110.4755 cm^3
• Polarizability: 38.145504 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -3.82
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 2