4-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-1,4-oxazepan-6-ol

• ChemBase ID: 571407
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: c12c(c(C(=O)N3CC(O)COCC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C15H20N4O3/c1-9-6-12(13-10(2)17-18(3)14(13)16-9)15(21)19-4-5-22-8-11(20)7-19/h6,11,20H,4-5,7-8H2,1-3H3
• InChIKey: KHFKBTPOTAWDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}-1,4-oxazepan-6-ol
• Synonyms: 4-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71845686
• LogD (pH = 7.4): -0.7183309
• Log P: -0.71832925
• Molar Refractivity: 92.1766 cm^3
• Polarizability: 31.043877 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.26
• LOG S: -1.65
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1