(3S,4R)-3-methoxy-1-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-amine

• ChemBase ID: 626996
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c12c(c(C(=O)N3C[C@@H]([C@@H](CC3)N)OC)cc(n2)C)cnn1C(C)C
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cc(C)nc2c1cnn2C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-10(2)22-16-13(8-19-22)12(7-11(3)20-16)17(23)21-6-5-14(18)15(9-21)24-4/h7-8,10,14-15H,5-6,9,18H2,1-4H3/t14-,15+/m1/s1
• InChIKey: CBRZWYWVCVRCER-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-methoxy-1-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-amine
• IUPAC Traditional name: (3S,4R)-1-{1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl}-3-methoxypiperidin-4-amine
• Synonyms: (3S*,4R*)-1-[(1-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0276089
• LogD (pH = 7.4): -1.935013
• Log P: -0.06347143
• Molar Refractivity: 102.9456 cm^3
• Polarizability: 35.67709 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.5
• LOG S: -2.5
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3