4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 317464
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: c12c(N3C[C@@H]([C@H](CC3)CO)O)c(C(=O)O)cnc1n(nc2C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1c(cnc2c1c(C)nn2C)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c1-8-12-13(19-4-3-9(7-20)11(21)6-19)10(15(22)23)5-16-14(12)18(2)17-8/h5,9,11,20-21H,3-4,6-7H2,1-2H3,(H,22,23)/t9-,11+/m1/s1
• InChIKey: HTJCEZWIFDLMQV-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 4-[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.398417
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.9234743
• LogD (pH = 7.4): -3.6790729
• Log P: -0.78791624
• Molar Refractivity: 95.1661 cm^3
• Polarizability: 31.716665 Å^3
• Polar Surface Area: 111.71 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: -0.49
• LOG S: -1.12
• Polar Surface Area: 111.71 Å^2
• Rotatable Bonds: 3