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

• ChemBase ID: 750301
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(n2c(nc(c1)C)ccn2)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C19H20N4O3/c1-12-8-19(23-18(21-12)4-6-20-23)22-7-5-14(15(24)10-22)13-2-3-16-17(9-13)26-11-25-16/h2-4,6,8-9,14-15,24H,5,7,10-11H2,1H3/t14-,15+/m0/s1
• InChIKey: NGQAPQCQUFPBMI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455023
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8791022
• LogD (pH = 7.4): 1.8791498
• Log P: 1.8791504
• Molar Refractivity: 105.884 cm^3
• Polarizability: 36.387814 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: 1.82
• LOG S: -3.32
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 2