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

• ChemBase编号: 352137
• 分子式: C14H24N2S2
• 平均质量: 284.48376
• 单一同位素质量: 284.13809078
• SMILES: c1(cc(sc1)CN(C1CCSCC1)C)CN(C)C
• Canonical SMILES: CN(C1CCSCC1)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C14H24N2S2/c1-15(2)9-12-8-14(18-11-12)10-16(3)13-4-6-17-7-5-13/h8,11,13H,4-7,9-10H2,1-3H3
• InChIKey: ADAPLNZFTYDYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-N-methylthian-4-amine
• IUPAC传统名: N-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-N-methylthian-4-amine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)methyl(tetrahydro-2H-thiopyran-4-yl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.3307548
• LogD (pH = 7.4): -0.18596692
• Log P: 2.6215808
• 摩尔折射率: 84.4864 cm^3
• 极化性: 32.77982 Å^3
• 极化表面积: 6.48 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: 2.51
• LOG S: -2.41
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5