5-(hydroxymethyl)-2-methyl-4-{[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]methyl}pyridin-3-ol

• ChemBase编号: 706290
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(c(c(ncc1CO)C)O)CN(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(Cc1c(CO)cnc(c1O)C)C
• InChI: InChI=1S/C17H22N2O2S/c1-12-17(21)16(14(11-20)8-18-12)10-19(2)9-13-5-4-6-15(7-13)22-3/h4-8,20-21H,9-11H2,1-3H3
• InChIKey: IUKZWMUFQISHFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-{[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]methyl}pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-{[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]methyl}pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-({methyl[3-(methylthio)benzyl]amino}methyl)pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.422883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4412199
• LogD (pH = 7.4): 1.2950916
• Log P: 1.5908595
• 摩尔折射率: 93.2036 cm^3
• 极化性: 35.779617 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.39
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6