2-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-6-methylpyridin-3-ol

• ChemBase编号: 670344
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(nc(ccc1O)C)CN(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1nc(C)ccc1O)C
• InChI: InChI=1S/C17H25N3OS/c1-13-7-10-22-17(13)12-20(9-8-19(3)4)11-15-16(21)6-5-14(2)18-15/h5-7,10,21H,8-9,11-12H2,1-4H3
• InChIKey: JEWOAXGDGMAMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-6-methylpyridin-3-ol
• IUPAC传统名: 2-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)-6-methylpyridin-3-ol
• 别名: 2-({[2-(dimethylamino)ethyl][(3-methyl-2-thienyl)methyl]amino}methyl)-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.284714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4938533
• LogD (pH = 7.4): 1.2141815
• Log P: 1.9088776
• 摩尔折射率: 93.0568 cm^3
• 极化性: 35.89954 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.5
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7