2-amino-N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 846660
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: n1c(sc2c1cc(C(=O)N(CCn1cncc1)C)cc2)N
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)C(=O)N(CCn1cncc1)C
• InChI: InChI=1S/C14H15N5OS/c1-18(6-7-19-5-4-16-9-19)13(20)10-2-3-12-11(8-10)17-14(15)21-12/h2-5,8-9H,6-7H2,1H3,(H2,15,17)
• InChIKey: FYLCAZSXACMWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-[2-(imidazol-1-yl)ethyl]-N-methyl-1,3-benzothiazole-5-carboxamide
• 别名: 2-amino-N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 16.232328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6362653
• LogD (pH = 7.4): 1.1062652
• Log P: 1.1737151
• 摩尔折射率: 82.1147 cm^3
• 极化性: 31.523924 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -3.37
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4