N-{2-methyl-1-oxo-1-[4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-2-yl}thiophene-2-carboxamide

• ChemBase ID: 573384
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)C(c2c(nc[nH]2)CC1)c1cnccc1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1CCc2c(C1c1cccnc1)[nH]cn2
• InChI: InChI=1S/C20H21N5O2S/c1-20(2,24-18(26)15-6-4-10-28-15)19(27)25-9-7-14-16(23-12-22-14)17(25)13-5-3-8-21-11-13/h3-6,8,10-12,17H,7,9H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: ZBIIXAXEGIGHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-1-oxo-1-[4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{2-methyl-1-oxo-1-[4-(pyridin-3-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-2-yl}thiophene-2-carboxamide
• Synonyms: N-[1,1-dimethyl-2-oxo-2-(4-pyridin-3-yl-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.114838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6044573
• LogD (pH = 7.4): 1.2217522
• Log P: 1.2426504
• Molar Refractivity: 106.133 cm^3
• Polarizability: 40.334007 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -1.09
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4