4-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidine

• ChemBase ID: 709520
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c12c(c(C(=O)N3CCC(c4n(ccn4)C(C)C)CC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCC(CC2)c2nccn2C(C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C21H28N6O/c1-13(2)27-11-8-22-19(27)16-6-9-26(10-7-16)21(28)17-12-14(3)23-20-18(17)15(4)24-25(20)5/h8,11-13,16H,6-7,9-10H2,1-5H3
• InChIKey: QNLDJMGOHJINND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidine
• IUPAC Traditional name: 4-(1-isopropylimidazol-2-yl)-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}piperidine
• Synonyms: 4-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.73280257
• LogD (pH = 7.4): 1.3727951
• Log P: 1.401862
• Molar Refractivity: 120.3954 cm^3
• Polarizability: 41.540356 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: 0.96
• LOG S: -2.79
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3