(3R,4R)-4-(hydroxymethyl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-3-ol

• ChemBase ID: 401801
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c12c(c(C(=O)N3C[C@@H]([C@H](CC3)CO)O)cc(n2)C)c(nn1C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H22N4O3/c1-9-6-12(14-10(2)18-19(3)15(14)17-9)16(23)20-5-4-11(8-21)13(22)7-20/h6,11,13,21-22H,4-5,7-8H2,1-3H3/t11-,13+/m1/s1
• InChIKey: CDRWGPCIFHNLDZ-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(hydroxymethyl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(hydroxymethyl)-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(hydroxymethyl)-1-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4344015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.124308
• LogD (pH = 7.4): -1.124182
• Log P: -1.1241804
• Molar Refractivity: 96.9446 cm^3
• Polarizability: 32.80667 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.45
• LOG S: -1.59
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 2