N-{6-methyl-3-oxo-1H,3H-furo[3,4-c]pyridin-4-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 832891
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c1(c2c(COC2=O)cc(n1)C)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: Cc1cc2COC(=O)c2c(n1)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C17H17N3O3S/c1-9-7-10-8-23-17(22)14(10)15(19-9)20-16(21)13-5-4-12(24-13)11-3-2-6-18-11/h4-5,7,11,18H,2-3,6,8H2,1H3,(H,19,20,21)
• InChIKey: WZWRGBYIDHGRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{6-methyl-3-oxo-1H,3H-furo[3,4-c]pyridin-4-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{6-methyl-3-oxo-1H-furo[3,4-c]pyridin-4-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-(6-methyl-3-oxo-1,3-dihydrofuro[3,4-c]pyridin-4-yl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.355555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30471644
• LogD (pH = 7.4): 0.8861936
• Log P: 2.5582092
• Molar Refractivity: 92.0527 cm^3
• Polarizability: 34.381657 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.0
• LOG S: -3.41
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 3