(2,1,3-benzothiadiazol-5-ylmethyl)[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]methylamine

• ChemBase编号: 861776
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C15H19N5S/c1-4-15-16-10(2)14(17-15)9-20(3)8-11-5-6-12-13(7-11)19-21-18-12/h5-7H,4,8-9H2,1-3H3,(H,16,17)
• InChIKey: RURFFNYTALEZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 14.463429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15933676
• LogD (pH = 7.4): 2.0924437
• Log P: 2.5392466
• 摩尔折射率: 86.1871 cm^3
• 极化性: 33.616074 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.85
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5