N-[3-(oxolan-3-yl)propyl]-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 559456
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(onc1C(C)C)c1cnc(NCCCC2COCC2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NCCCC1COCC1)C
• InChI: InChI=1S/C17H24N4O2/c1-12(2)16-20-17(23-21-16)14-5-6-15(19-10-14)18-8-3-4-13-7-9-22-11-13/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,18,19)
• InChIKey: NNXTZWXVWYEONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(oxolan-3-yl)propyl]-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(oxolan-3-yl)propyl]pyridin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(tetrahydrofuran-3-yl)propyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1298108
• LogD (pH = 7.4): 3.2527556
• Log P: 3.2545848
• 摩尔折射率: 101.8464 cm^3
• 极化性: 34.260674 Å^3
• 极化表面积: 73.07 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.19
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 7