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

• ChemBase编号: 369378
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c1(c2scc(c2)CN(C)C)n(ccn1)CCc1cnccc1
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1CCc1cccnc1)C
• InChI: InChI=1S/C17H20N4S/c1-20(2)12-15-10-16(22-13-15)17-19-7-9-21(17)8-5-14-4-3-6-18-11-14/h3-4,6-7,9-11,13H,5,8,12H2,1-2H3
• InChIKey: UQUYWXLBORVXIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6280669
• LogD (pH = 7.4): 1.5263953
• Log P: 2.6172287
• 摩尔折射率: 101.6544 cm^3
• 极化性: 35.349533 Å^3
• 极化表面积: 33.95 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: 1.56
• LOG S: -0.5
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6