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

• ChemBase编号: 451531
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: n1c(sc2c1cc(C(=O)N(CCn1c(ncc1)C)C)cc2)N
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C15H17N5OS/c1-10-17-5-6-20(10)8-7-19(2)14(21)11-3-4-13-12(9-11)18-15(16)22-13/h3-6,9H,7-8H2,1-2H3,(H2,16,18)
• InChIKey: RVABZQBNODKMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzothiazole-5-carboxamide
• 别名: 2-amino-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 0.27935514
• LogD (pH = 7.4): 1.0553603
• Log P: 1.2967799
• 摩尔折射率: 86.5554 cm^3
• 极化性: 33.28579 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: 1.26
• LOG S: -3.79
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4