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

• ChemBase编号: 504202
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1c(nccc1N1CC(O)CCC1)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H26N6O2/c1-12(2)16-19-14(21-25-16)7-10-22(3)17-18-8-6-15(20-17)23-9-4-5-13(24)11-23/h6,8,12-13,24H,4-5,7,9-11H2,1-3H3
• InChIKey: FRDZPIWOJAEONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl})amino]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-(2-{[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-{2-[[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl](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): 1.8752465
• LogD (pH = 7.4): 2.8811352
• Log P: 3.0027287
• 摩尔折射率: 98.4234 cm^3
• 极化性: 35.5592 Å^3
• 极化表面积: 91.41 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.14
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6