4-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 433890
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1(c(c(ncc1CO)C)O)CN(CC1OCCC1)CC
• Canonical SMILES: CCN(Cc1c(CO)cnc(c1O)C)CC1CCCO1
• InChI: InChI=1S/C15H24N2O3/c1-3-17(8-13-5-4-6-20-13)9-14-12(10-18)7-16-11(2)15(14)19/h7,13,18-19H,3-6,8-10H2,1-2H3
• InChIKey: IUHILNMXOOHCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[ethyl(tetrahydrofuran-2-ylmethyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.078879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2860672
• LogD (pH = 7.4): -0.55527306
• Log P: -0.17636545
• 摩尔折射率: 78.8354 cm^3
• 极化性: 30.479763 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -0.61
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6