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

• ChemBase编号: 558481
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n1c(noc1C)CN(Cc1c(c(ncc1CO)C)O)C(C)C
• Canonical SMILES: OCc1cnc(c(c1CN(C(C)C)Cc1noc(n1)C)O)C
• InChI: InChI=1S/C15H22N4O3/c1-9(2)19(7-14-17-11(4)22-18-14)6-13-12(8-20)5-16-10(3)15(13)21/h5,9,20-21H,6-8H2,1-4H3
• InChIKey: WPFJSFXYSDWFTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.206728
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.16214263
• LogD (pH = 7.4): 0.7380908
• Log P: 0.81680125
• 摩尔折射率: 84.1796 cm^3
• 极化性: 31.492125 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: 0.59
• LOG S: -0.93
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6