methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-6-{[methyl(2-phenylethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 352792
• Molecular Formular: C25H27N5O3S
• Molecular Mass: 477.57858
• Monoisotopic Mass: 477.18346075
• SMILES: c1(c(c2c(s1)nc(CN(CCc1ccccc1)C)cc2)NC(=O)c1n(nc(c1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cc(nn1C)C)ccc(n2)CN(CCc1ccccc1)C
• InChI: InChI=1S/C25H27N5O3S/c1-16-14-20(30(3)28-16)23(31)27-21-19-11-10-18(26-24(19)34-22(21)25(32)33-4)15-29(2)13-12-17-8-6-5-7-9-17/h5-11,14H,12-13,15H2,1-4H3,(H,27,31)
• InChIKey: UHZSKLNUTKIFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-6-{[methyl(2-phenylethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(2,5-dimethylpyrazole-3-amido)-6-{[methyl(2-phenylethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-6-{[methyl(2-phenylethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.614291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7920438
• LogD (pH = 7.4): 3.5654833
• Log P: 4.3920956
• Molar Refractivity: 145.2972 cm^3
• Polarizability: 50.747387 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.83
• LOG S: -5.76
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8