({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(2-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 335667
• 分子式: C16H23N3S
• 平均质量: 289.43892
• 单一同位素质量: 289.16126875
• SMILES: c1(cc(sc1)CN(Cc1cc(ncc1)C)C)CN(C)C
• Canonical SMILES: CN(Cc1scc(c1)CN(C)C)Cc1ccnc(c1)C
• InChI: InChI=1S/C16H23N3S/c1-13-7-14(5-6-17-13)10-19(4)11-16-8-15(12-20-16)9-18(2)3/h5-8,12H,9-11H2,1-4H3
• InChIKey: PYXLCHHWKJXKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(2-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(2-methylpyridin-4-yl)methyl]amine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)methyl[(2-methylpyridin-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6672592
• LogD (pH = 7.4): 0.83258677
• Log P: 2.4070916
• 摩尔折射率: 87.0805 cm^3
• 极化性: 33.54398 Å^3
• 极化表面积: 19.37 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: 2.25
• LOG S: -0.93
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6