2-(cyclopropylamino)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide

• ChemBase ID: 510715
• Molecular Formular: C11H17N3OS2
• Molecular Mass: 271.40218
• Monoisotopic Mass: 271.08130418
• SMILES: n1c(csc1CSC)CNC(=O)CNC1CC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CNC1CC1
• InChI: InChI=1S/C11H17N3OS2/c1-16-7-11-14-9(6-17-11)4-13-10(15)5-12-8-2-3-8/h6,8,12H,2-5,7H2,1H3,(H,13,15)
• InChIKey: KJZIKCXHKVGKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• IUPAC Traditional name: 2-(cyclopropylamino)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• Synonyms: N~2~-cyclopropyl-N~1~-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3389015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4753952
• LogD (pH = 7.4): -0.82169265
• Log P: 0.36878
• Molar Refractivity: 70.9278 cm^3
• Polarizability: 27.92771 Å^3
• Polar Surface Area: 54.02 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: -0.02
• LOG S: -2.47
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7