N-methyl-5-(1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 616392
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C19H24N4O2S/c1-20-19(25)17-9-8-16(26-17)15-7-5-11-23(15)18(24)13-22(2)12-14-6-3-4-10-21-14/h3-4,6,8-10,15H,5,7,11-13H2,1-2H3,(H,20,25)
• InChIKey: NWZDDSFOMPTLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-methyl-5-(1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-methyl-5-{1-[N-methyl-N-(2-pyridinylmethyl)glycyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6586891
• LogD (pH = 7.4): 1.1928625
• Log P: 1.2065097
• Molar Refractivity: 102.0947 cm^3
• Polarizability: 39.119415 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -1.11
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6