{2-[(1H-1,3-benzodiazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine

• ChemBase编号: 412514
• 分子式: C18H24N4S
• 平均质量: 328.47496
• 单一同位素质量: 328.17216779
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1nc2c([nH]1)cccc2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H24N4S/c1-14-8-9-15(23-14)12-22(11-10-21(2)3)13-18-19-16-6-4-5-7-17(16)20-18/h4-9H,10-13H2,1-3H3,(H,19,20)
• InChIKey: AMUUTGYNBBHPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1H-1,3-benzodiazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• IUPAC传统名: {2-[(1H-1,3-benzodiazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N',N'-dimethyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 11.481993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18875995
• LogD (pH = 7.4): 1.8549973
• Log P: 3.575927
• 摩尔折射率: 97.4161 cm^3
• 极化性: 38.785023 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: 3.71
• LOG S: -3.76
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7