N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide

• ChemBase ID: 682335
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCCc1nc(sc1)N)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C18H23N5OS/c1-3-14(17(24)20-10-9-12-11-25-18(19)21-12)23-15-8-6-5-7-13(15)22-16(23)4-2/h5-8,11,14H,3-4,9-10H2,1-2H3,(H2,19,21)(H,20,24)
• InChIKey: YDECEXANYBFQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.250651
• LogD (pH = 7.4): 2.8344133
• Log P: 2.8498585
• Molar Refractivity: 98.9261 cm^3
• Polarizability: 38.99954 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -4.04
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7