3-(1H-imidazol-1-ylmethyl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidine

• ChemBase ID: 713971
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c12c(c(C(=O)N3CC(Cn4cncc4)CCC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC(C2)Cn2ccnc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C19H24N6O/c1-13-9-16(17-14(2)22-23(3)18(17)21-13)19(26)25-7-4-5-15(11-25)10-24-8-6-20-12-24/h6,8-9,12,15H,4-5,7,10-11H2,1-3H3
• InChIKey: XONPAGYOTUTUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}piperidine
• Synonyms: 4-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.0150351375
• LogD (pH = 7.4): 0.47937247
• Log P: 0.54775214
• Molar Refractivity: 111.2313 cm^3
• Polarizability: 37.941986 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.23
• LOG S: -3.28
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3