N,N-dimethyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide

• ChemBase ID: 488870
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: c1(sc(c2c3c(n(cc3)C)ncc2)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)c1ccnc2c1ccn2C)C
• InChI: InChI=1S/C15H15N3OS/c1-17(2)15(19)13-5-4-12(20-13)10-6-8-16-14-11(10)7-9-18(14)3/h4-9H,1-3H3
• InChIKey: XGDAFCBIBXKPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide
• Synonyms: N,N-dimethyl-5-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2967377
• LogD (pH = 7.4): 2.3002338
• Log P: 2.3002787
• Molar Refractivity: 80.5189 cm^3
• Polarizability: 31.881466 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.77
• LOG S: -3.65
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2