5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridin-2-amine

• ChemBase编号: 612101
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(onc1CNc1ncc(c2nc(no2)CC(C)C)cc1)C(C)C
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H22N6O2/c1-10(2)7-14-20-17(25-22-14)12-5-6-13(18-8-12)19-9-15-21-16(11(3)4)24-23-15/h5-6,8,10-11H,7,9H2,1-4H3,(H,18,19)
• InChIKey: QYYDIYXZGXMGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridin-2-amine
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: 5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 16.181997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9922438
• LogD (pH = 7.4): 4.097058
• Log P: 4.0985813
• 摩尔折射率: 106.9085 cm^3
• 极化性: 35.267685 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.99
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5