({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 583015
• 分子式: C16H23N3S
• 平均质量: 289.43892
• 单一同位素质量: 289.16126875
• SMILES: c1(cc(sc1)CN(Cc1c(cncc1)C)C)CN(C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C16H23N3S/c1-13-8-17-6-5-15(13)10-19(4)11-16-7-14(12-20-16)9-18(2)3/h5-8,12H,9-11H2,1-4H3
• InChIKey: MDYQUIONRMIPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)methyl[(3-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): -2.3299034
• LogD (pH = 7.4): 1.1679599
• Log P: 2.7891428
• 摩尔折射率: 87.5302 cm^3
• 极化性: 33.543945 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