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

• ChemBase编号: 567223
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(noc1c1cnc(NCCCc2ccncc2)cc1)C1CC1
• Canonical SMILES: n1ccc(cc1)CCCNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C18H19N5O/c1(2-13-7-10-19-11-8-13)9-20-16-6-5-15(12-21-16)18-22-17(23-24-18)14-3-4-14/h5-8,10-12,14H,1-4,9H2,(H,20,21)
• InChIKey: VDSCIMMIDHBCIZ-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-4-yl)propyl]pyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(pyridin-4-yl)propyl]pyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(4-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): 2.7281094
• LogD (pH = 7.4): 3.1982617
• Log P: 3.2080097
• 摩尔折射率: 103.9614 cm^3
• 极化性: 34.81512 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: -5.21
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 7