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

• ChemBase编号: 510715
• 分子式: C11H17N3OS2
• 平均质量: 271.40218
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylamino)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• IUPAC传统名: 2-(cyclopropylamino)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• 别名: N~2~-cyclopropyl-N~1~-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.3389015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4753952
• LogD (pH = 7.4): -0.82169265
• Log P: 0.36878
• 摩尔折射率: 70.9278 cm^3
• 极化性: 27.92771 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.47
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7