6-methyl-2-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}pyridin-3-ol

• ChemBase编号: 831645
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(nc(ccc1O)C)CN(CCSc1ccc(cc1)C)C
• Canonical SMILES: CN(Cc1nc(C)ccc1O)CCSc1ccc(cc1)C
• InChI: InChI=1S/C17H22N2OS/c1-13-4-7-15(8-5-13)21-11-10-19(3)12-16-17(20)9-6-14(2)18-16/h4-9,20H,10-12H2,1-3H3
• InChIKey: HSNALMMLHSQWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}pyridin-3-ol
• IUPAC传统名: 6-methyl-2-{[methyl({2-[(4-methylphenyl)sulfanyl]ethyl})amino]methyl}pyridin-3-ol
• 别名: 6-methyl-2-[(methyl{2-[(4-methylphenyl)thio]ethyl}amino)methyl]pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.41749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1075534
• LogD (pH = 7.4): 2.7763708
• Log P: 2.9699304
• 摩尔折射率: 90.5863 cm^3
• 极化性: 35.109398 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.01
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6