4-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 700902
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(c(ncc1CO)C)O)C
• Canonical SMILES: OCc1cnc(c(c1CN(Cc1noc(n1)C1CCC1)C)O)C
• InChI: InChI=1S/C16H22N4O3/c1-10-15(22)13(12(9-21)6-17-10)7-20(2)8-14-18-16(23-19-14)11-4-3-5-11/h6,11,21-22H,3-5,7-9H2,1-2H3
• InChIKey: GDAKQECOGYMPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.205475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8066632
• LogD (pH = 7.4): 1.1242373
• Log P: 1.191959
• 摩尔折射率: 87.0124 cm^3
• 极化性: 32.607567 Å^3
• 极化表面积: 95.51 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: 7
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.06
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6