N5-(2-ethyl-1H-1,3-benzodiazol-6-yl)-N2-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide

• ChemBase ID: 455796
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)Nc1cc3[nH]c(nc3cc1)CC)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)Nc1ccc2c(c1)[nH]c(n2)CC
• InChI: InChI=1S/C19H21N5O2S/c1-3-17-22-13-5-4-12(9-14(13)23-17)21-19(26)24-7-6-15-11(10-24)8-16(27-15)18(25)20-2/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: MOFVIPOHQYUMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-(2-ethyl-1H-1,3-benzodiazol-6-yl)-N2-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide
• IUPAC Traditional name: N5-(2-ethyl-3H-1,3-benzodiazol-5-yl)-N2-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide
• Synonyms: N~5~-(2-ethyl-1H-benzimidazol-6-yl)-N~2~-methyl-6,7-dihydrothieno[3,2-c]pyridine-2,5(4H)-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.227521
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5990746
• LogD (pH = 7.4): 2.2917988
• Log P: 2.3186202
• Molar Refractivity: 106.0509 cm^3
• Polarizability: 40.160397 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.17
• LOG S: -3.0
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3