({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)[2-(1H-imidazol-1-yl)ethyl]methylamine

• ChemBase编号: 438889
• 分子式: C14H22N4S
• 平均质量: 278.41628
• 单一同位素质量: 278.15651772
• SMILES: c1(cc(sc1)CN(CCn1cncc1)C)CN(C)C
• Canonical SMILES: CN(Cc1scc(c1)CN(C)C)CCn1cncc1
• InChI: InChI=1S/C14H22N4S/c1-16(2)9-13-8-14(19-11-13)10-17(3)6-7-18-5-4-15-12-18/h4-5,8,11-12H,6-7,9-10H2,1-3H3
• InChIKey: UUWOICIHPLUKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)[2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)[2-(imidazol-1-yl)ethyl]methylamine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)[2-(1H-imidazol-1-yl)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.907395
• LogD (pH = 7.4): -0.22893287
• Log P: 1.6758476
• 摩尔折射率: 81.9738 cm^3
• 极化性: 31.244255 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.4
• LOG S: -1.42
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7