thiophen-2-yl(1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-4-yl)methanol

• ChemBase ID: 422042
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c12c(c(C(=O)N3CCC(C(c4sccc4)O)CC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCC(CC2)C(c2cccs2)O)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C20H24N4O2S/c1-12-11-15(17-13(2)22-23(3)19(17)21-12)20(26)24-8-6-14(7-9-24)18(25)16-5-4-10-27-16/h4-5,10-11,14,18,25H,6-9H2,1-3H3
• InChIKey: QMLNZWWHHYJEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophen-2-yl(1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-4-yl)methanol
• IUPAC Traditional name: thiophen-2-yl(1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-4-yl)methanol
• Synonyms: 2-thienyl{1-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]piperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6061603
• LogD (pH = 7.4): 1.6062863
• Log P: 1.6062881
• Molar Refractivity: 116.8546 cm^3
• Polarizability: 40.408997 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.96
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3