6-{[(dimethylcarbamoyl)methyl]amino}-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 818190
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCC(=O)N(C)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCC(=O)N(C)C
• InChI: InChI=1S/C16H21N5O2S/c1-4-12-10-24-14(20-12)8-19-16(23)11-5-6-13(17-7-11)18-9-15(22)21(2)3/h5-7,10H,4,8-9H2,1-3H3,(H,17,18)(H,19,23)
• InChIKey: GPZBGGLKDKVAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(dimethylcarbamoyl)methyl]amino}-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(dimethylcarbamoyl)methyl]amino}-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-{[2-(dimethylamino)-2-oxoethyl]amino}-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.309859
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1943396
• LogD (pH = 7.4): 0.30227676
• Log P: 0.3038566
• Molar Refractivity: 94.4501 cm^3
• Polarizability: 34.852745 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -3.04
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7