1-[4-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 659968
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: c1(scc(c1)CN(Cc1nc(cc(c1)C)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(C)cc(n1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H20N2OS/c1-11-5-12(2)17-15(6-11)9-18(4)8-14-7-16(13(3)19)20-10-14/h5-7,10H,8-9H2,1-4H3
• InChIKey: SAFKKDUXTCKLHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9800398
• LogD (pH = 7.4): 2.6007347
• Log P: 2.6182356
• 摩尔折射率: 83.4596 cm^3
• 极化性: 31.997437 Å^3
• 极化表面积: 33.2 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -0.97
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5