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

• ChemBase编号: 363942
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(N(Cc2nc(no2)c2ncccc2)C)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H21N7O2/c1-24(12-16-22-17(23-27-16)14-6-2-3-8-19-14)18-20-9-7-15(21-18)25-10-4-5-13(26)11-25/h2-3,6-9,13,26H,4-5,10-12H2,1H3
• InChIKey: RVRWGCSSVCQXTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5339898
• LogD (pH = 7.4): 2.5201027
• Log P: 2.6230025
• 摩尔折射率: 112.7804 cm^3
• 极化性: 37.724514 Å^3
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.96
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 5