methyl 6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-3-(1,3-dimethyl-1H-pyrazole-5-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 603768
• Molecular Formular: C22H25N5O3S
• Molecular Mass: 439.5306
• Monoisotopic Mass: 439.16781069
• SMILES: c1(c(c2c(s1)nc(CN1C3CC(C1)CC3)cc2)NC(=O)c1n(nc(c1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cc(nn1C)C)ccc(n2)CN1CC2CC1CC2
• InChI: InChI=1S/C22H25N5O3S/c1-12-8-17(26(2)25-12)20(28)24-18-16-7-5-14(11-27-10-13-4-6-15(27)9-13)23-21(16)31-19(18)22(29)30-3/h5,7-8,13,15H,4,6,9-11H2,1-3H3,(H,24,28)
• InChIKey: UNYUJMVHZBYUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-3-(1,3-dimethyl-1H-pyrazole-5-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-3-(2,5-dimethylpyrazole-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-(2-azabicyclo[2.2.1]hept-2-ylmethyl)-3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.613114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0855674
• LogD (pH = 7.4): 2.7626584
• Log P: 3.1805346
• Molar Refractivity: 130.4818 cm^3
• Polarizability: 45.32511 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.68
• LOG S: -4.58
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5