N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase ID: 560057
• Molecular Formular: C15H20FN5O
• Molecular Mass: 305.3506032
• Monoisotopic Mass: 305.16518851
• SMILES: c12c(c(nn1C)C)c(C(=O)NC[C@H]1NC[C@H](C1)F)cc(n2)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C15H20FN5O/c1-8-4-12(13-9(2)20-21(3)14(13)19-8)15(22)18-7-11-5-10(16)6-17-11/h4,10-11,17H,5-7H2,1-3H3,(H,18,22)/t10-,11-/m0/s1
• InChIKey: PSHABWQYBDOYOR-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2520518
• LogD (pH = 7.4): -1.7321684
• Log P: -0.24861464
• Molar Refractivity: 91.8043 cm^3
• Polarizability: 30.941563 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -2.94
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3