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

• ChemBase编号: 530757
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1c(noc1CN(Cc1c(c(ncc1CO)C)O)C)C1CC1
• Canonical SMILES: OCc1cnc(c(c1CN(Cc1onc(n1)C1CC1)C)O)C
• InChI: InChI=1S/C15H20N4O3/c1-9-14(21)12(11(8-20)5-16-9)6-19(2)7-13-17-15(18-22-13)10-3-4-10/h5,10,20-21H,3-4,6-8H2,1-2H3
• InChIKey: NBKJQMXZHAOBTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.20845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10738156
• LogD (pH = 7.4): 0.6819404
• Log P: 0.6758638
• 摩尔折射率: 82.4114 cm^3
• 极化性: 30.775362 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: -0.31
• LOG S: -0.15
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6