[(5-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 526302
• 分子式: C14H22N4S
• 平均质量: 278.41628
• 单一同位素质量: 278.15651772
• SMILES: c1(c2scc(c2)CN(C)C)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1c1scc(c1)CN(C)C)C
• InChI: InChI=1S/C14H22N4S/c1-16(2)7-8-18-6-5-15-14(18)13-9-12(11-19-13)10-17(3)4/h5-6,9,11H,7-8,10H2,1-4H3
• InChIKey: VHSATOJICRQJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine
• 别名: 2-(2-{4-[(dimethylamino)methyl]-2-thienyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.3927426
• LogD (pH = 7.4): -1.0129329
• Log P: 1.8404114
• 摩尔折射率: 92.4628 cm^3
• 极化性: 31.94025 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.09
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6