2-[(2-amino-6-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 493869
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1c(noc1C1CCN(c2nc(nc(c2)NCCO)N)CC1)C(C)C
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C16H25N7O2/c1-10(2)14-21-15(25-22-14)11-3-6-23(7-4-11)13-9-12(18-5-8-24)19-16(17)20-13/h9-11,24H,3-8H2,1-2H3,(H3,17,18,19,20)
• InChIKey: QGPMZWNZFGQUFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({2-amino-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.571216
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.7021817
• LogD (pH = 7.4): 1.9646052
• Log P: 2.1098568
• 摩尔折射率: 99.5892 cm^3
• 极化性: 34.883755 Å^3
• 极化表面积: 126.22 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: 3
• Log P: 1.55
• LOG S: -3.06
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 6