(3S,4S)-1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 500846
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H20N4O4/c1-15(23)3-4-18(9-12(15)21)14(22)11-7-17-19-8-10(2-5-20)6-16-13(11)19/h6-8,12,20-21,23H,2-5,9H2,1H3/t12-,15-/m0/s1
• InChIKey: JPWSDJBEHRSEGO-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.463707
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6193852
• LogD (pH = 7.4): -1.6193824
• Log P: -1.6193819
• Molar Refractivity: 93.6759 cm^3
• Polarizability: 31.13092 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -3.71
• LOG S: 0.32
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 3