N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide

• ChemBase ID: 853615
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1nc(sc1)N(C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C19H25N5OS/c1-5-15(18(25)20-11-13-12-26-19(21-13)23(3)4)24-16-10-8-7-9-14(16)22-17(24)6-2/h7-10,12,15H,5-6,11H2,1-4H3,(H,20,25)
• InChIKey: MOFNFYHKLIHWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(2-ethyl-1,3-benzodiazol-1-yl)butanamide
• Synonyms: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(2-ethyl-1H-benzimidazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.472361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0092428
• LogD (pH = 7.4): 3.5351636
• Log P: 3.5498157
• Molar Refractivity: 103.9549 cm^3
• Polarizability: 40.840054 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -4.03
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7