dimethyl({5-[1-(thiophen-3-ylmethyl)-1H-imidazol-2-yl]thiophen-3-yl}methyl)amine

• ChemBase编号: 493080
• 分子式: C15H17N3S2
• 平均质量: 303.44558
• 单一同位素质量: 303.08638956
• SMILES: c1(n(Cc2cscc2)ccn1)c1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1Cc1cscc1)C
• InChI: InChI=1S/C15H17N3S2/c1-17(2)8-13-7-14(20-11-13)15-16-4-5-18(15)9-12-3-6-19-10-12/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: ZBSKCKVNNLDYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[1-(thiophen-3-ylmethyl)-1H-imidazol-2-yl]thiophen-3-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[1-(thiophen-3-ylmethyl)imidazol-2-yl]thiophen-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{5-[1-(3-thienylmethyl)-1H-imidazol-2-yl]-3-thienyl}methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.34060022
• LogD (pH = 7.4): 2.2418218
• Log P: 3.326682
• 摩尔折射率: 96.1621 cm^3
• 极化性: 33.11981 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.39
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5