N-[(6-methoxypyridin-3-yl)methyl]-N-methylthian-4-amine

• ChemBase编号: 639258
• 分子式: C13H20N2OS
• 平均质量: 252.3757
• 单一同位素质量: 252.12963427
• SMILES: n1c(ccc(CN(C2CCSCC2)C)c1)OC
• Canonical SMILES: COc1ccc(cn1)CN(C1CCSCC1)C
• InChI: InChI=1S/C13H20N2OS/c1-15(12-5-7-17-8-6-12)10-11-3-4-13(16-2)14-9-11/h3-4,9,12H,5-8,10H2,1-2H3
• InChIKey: KUPLJKQIPTWUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxypyridin-3-yl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(6-methoxypyridin-3-yl)methyl]-N-methylthian-4-amine
• 别名: N-[(6-methoxypyridin-3-yl)methyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1923146
• LogD (pH = 7.4): 0.42066038
• Log P: 1.9864167
• 摩尔折射率: 73.6736 cm^3
• 极化性: 28.698685 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.89
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4