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

• ChemBase编号: 624263
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: n1c([nH]cc1)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1ccsc1)Cc1[nH]ccn1)C
• InChI: InChI=1S/C13H20N4S/c1-16(2)6-7-17(9-12-3-8-18-11-12)10-13-14-4-5-15-13/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,14,15)
• InChIKey: DAEZNERWRXIPLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4945104
• LogD (pH = 7.4): -0.34544873
• Log P: 1.3928986
• 摩尔折射率: 76.62 cm^3
• 极化性: 29.48204 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: 1.62
• LOG S: -1.51
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7