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

• ChemBase ID: 664146
• Molecular Formular: C22H27N5O3S
• Molecular Mass: 441.54648
• Monoisotopic Mass: 441.18346075
• SMILES: c1(c(c2c(s1)nc(CN(CC(=C)C)CC)cc2)NC(=O)c1n(nc(c1)C)C)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)c1cc(nn1C)C)C(=O)OC)CC(=C)C
• InChI: InChI=1S/C22H27N5O3S/c1-7-27(11-13(2)3)12-15-8-9-16-18(19(22(29)30-6)31-21(16)23-15)24-20(28)17-10-14(4)25-26(17)5/h8-10H,2,7,11-12H2,1,3-6H3,(H,24,28)
• InChIKey: OSGGADYNJUCFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.613348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4462864
• LogD (pH = 7.4): 3.1737823
• Log P: 3.7103806
• Molar Refractivity: 134.1229 cm^3
• Polarizability: 46.52204 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: 3.43
• LOG S: -4.55
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7