{2-[(1H-1,3-benzodiazol-2-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine

• ChemBase编号: 483386
• 分子式: C17H22N4S
• 平均质量: 314.44838
• 单一同位素质量: 314.15651772
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1nc2c([nH]1)cccc2)Cc1cscc1)C
• InChI: InChI=1S/C17H22N4S/c1-20(2)8-9-21(11-14-7-10-22-13-14)12-17-18-15-5-3-4-6-16(15)19-17/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,18,19)
• InChIKey: IGRVUIVCTPGGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1H-1,3-benzodiazol-2-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine
• IUPAC传统名: {2-[(1H-1,3-benzodiazol-2-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 11.481987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.58451617
• LogD (pH = 7.4): 1.0808531
• Log P: 2.7976267
• 摩尔折射率: 92.5757 cm^3
• 极化性: 37.019302 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 3.22
• LOG S: -3.23
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7