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

• ChemBase编号: 444987
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(noc1c1cnc(NCCCc2ncccc2)cc1)C1CC1
• Canonical SMILES: c1ccc(nc1)CCCNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C18H19N5O/c1-2-10-19-15(4-1)5-3-11-20-16-9-8-14(12-21-16)18-22-17(23-24-18)13-6-7-13/h1-2,4,8-10,12-13H,3,5-7,11H2,(H,20,21)
• InChIKey: UPKIMBWATOKFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(pyridin-2-yl)propyl]pyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(pyridin-2-yl)propyl]pyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(2-pyridinyl)propyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6851728
• LogD (pH = 7.4): 3.129499
• Log P: 3.1376612
• 摩尔折射率: 103.5376 cm^3
• 极化性: 34.81701 Å^3
• 极化表面积: 76.73 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: 2.44
• LOG S: -5.45
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 7