methyl 2-[5-(pyrrolidin-2-yl)thiophene-2-amido]pyridine-4-carboxylate

• ChemBase ID: 777008
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: s1c(C(=O)Nc2nccc(C(=O)OC)c2)ccc1C1NCCC1
• Canonical SMILES: COC(=O)c1ccnc(c1)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C16H17N3O3S/c1-22-16(21)10-6-8-18-14(9-10)19-15(20)13-5-4-12(23-13)11-3-2-7-17-11/h4-6,8-9,11,17H,2-3,7H2,1H3,(H,18,19,20)
• InChIKey: QPAOXXGFDHDOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-(pyrrolidin-2-yl)thiophene-2-amido]pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-[5-(pyrrolidin-2-yl)thiophene-2-amido]pyridine-4-carboxylate
• Synonyms: methyl 2-({[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}amino)isonicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2523155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.637068
• LogD (pH = 7.4): 0.55419844
• Log P: 2.1756558
• Molar Refractivity: 88.9066 cm^3
• Polarizability: 33.34361 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.66
• LOG S: -3.04
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5