N-methyl-N-[(6-methylquinolin-5-yl)methyl]thian-4-amine

• ChemBase编号: 784440
• 分子式: C17H22N2S
• 平均质量: 286.43498
• 单一同位素质量: 286.15036971
• SMILES: c1(CN(C2CCSCC2)C)c2c(nccc2)ccc1C
• Canonical SMILES: CN(C1CCSCC1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C17H22N2S/c1-13-5-6-17-15(4-3-9-18-17)16(13)12-19(2)14-7-10-20-11-8-14/h3-6,9,14H,7-8,10-12H2,1-2H3
• InChIKey: WFCRQYUNTIJGMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(6-methylquinolin-5-yl)methyl]thian-4-amine
• IUPAC传统名: N-methyl-N-[(6-methylquinolin-5-yl)methyl]thian-4-amine
• 别名: N-methyl-N-[(6-methylquinolin-5-yl)methyl]tetrahydro-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): -0.02824123
• LogD (pH = 7.4): 0.84364206
• Log P: 3.4383788
• 摩尔折射率: 88.0163 cm^3
• 极化性: 35.55125 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: 3.39
• LOG S: -3.18
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3