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

• ChemBase编号: 498583
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c(N(Cc2nc(on2)CC)C)nccc1N1CC(O)CCC1
• Canonical SMILES: CCc1onc(n1)CN(c1nccc(n1)N1CCCC(C1)O)C
• InChI: InChI=1S/C15H22N6O2/c1-3-14-17-12(19-23-14)10-20(2)15-16-7-6-13(18-15)21-8-4-5-11(22)9-21/h6-7,11,22H,3-5,8-10H2,1-2H3
• InChIKey: YTCLKMWEVXCTPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1837865
• LogD (pH = 7.4): 2.1713033
• Log P: 2.275287
• 摩尔折射率: 89.1495 cm^3
• 极化性: 31.972025 Å^3
• 极化表面积: 91.41 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.51
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5