methyl 3-acetamido-1-ethyl-5-[(thiophen-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 424077
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1sccc1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NCc1cccs1
• InChI: InChI=1S/C18H20N4O3S/c1-4-22-16(18(24)25-3)15(21-11(2)23)14-8-12(9-20-17(14)22)19-10-13-6-5-7-26-13/h5-9,19H,4,10H2,1-3H3,(H,21,23)
• InChIKey: BHKPVYZUJMQUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-1-ethyl-5-[(thiophen-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-1-ethyl-5-[(thiophen-2-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-1-ethyl-5-[(2-thienylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7161334
• LogD (pH = 7.4): 2.723472
• Log P: 2.7236025
• Molar Refractivity: 103.0476 cm^3
• Polarizability: 38.144302 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.2
• LOG S: -5.8
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5