2-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-6-methylpyridin-3-ol

• ChemBase编号: 701270
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c1(nc(ccc1O)C)CN(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(Cc1nc(C)ccc1O)Cc1ccc(s1)C
• InChI: InChI=1S/C16H22N2O2S/c1-12-4-7-16(20)15(17-12)11-18(8-3-9-19)10-14-6-5-13(2)21-14/h4-7,19-20H,3,8-11H2,1-2H3
• InChIKey: SDMXXPXUXQXNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 2-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-6-methylpyridin-3-ol
• 别名: 2-({(3-hydroxypropyl)[(5-methyl-2-thienyl)methyl]amino}methyl)-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.447331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.073366776
• LogD (pH = 7.4): 1.6338372
• Log P: 1.8829709
• 摩尔折射率: 86.2105 cm^3
• 极化性: 33.157173 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 2.88
• LOG S: -2.89
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7