N-[(5-ethylpyridin-2-yl)methyl]-N-methylthian-4-amine

• ChemBase编号: 595252
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: N(Cc1ncc(cc1)CC)(C1CCSCC1)C
• Canonical SMILES: CCc1ccc(nc1)CN(C1CCSCC1)C
• InChI: InChI=1S/C14H22N2S/c1-3-12-4-5-13(15-10-12)11-16(2)14-6-8-17-9-7-14/h4-5,10,14H,3,6-9,11H2,1-2H3
• InChIKey: RVQZNGSEECJRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methylthian-4-amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.0753809
• LogD (pH = 7.4): 1.6971341
• Log P: 2.5890923
• 摩尔折射率: 76.0169 cm^3
• 极化性: 29.805174 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -0.91
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4