N-[(3,5-dichloropyridin-4-yl)methyl]-N-methylthian-4-amine

• ChemBase编号: 463086
• 分子式: C12H16Cl2N2S
• 平均质量: 291.23984
• 单一同位素质量: 290.04112488
• SMILES: c1(CN(C2CCSCC2)C)c(Cl)cncc1Cl
• Canonical SMILES: CN(C1CCSCC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C12H16Cl2N2S/c1-16(9-2-4-17-5-3-9)8-10-11(13)6-15-7-12(10)14/h6-7,9H,2-5,8H2,1H3
• InChIKey: AQAAERCWIAIIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dichloropyridin-4-yl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(3,5-dichloropyridin-4-yl)methyl]-N-methylthian-4-amine
• 别名: N-[(3,5-dichloropyridin-4-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): 0.9937694
• LogD (pH = 7.4): 2.5193067
• Log P: 2.7577198
• 摩尔折射率: 76.5065 cm^3
• 极化性: 29.963192 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.12
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3