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

• ChemBase编号: 420734
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(onc1C)c1cnc(NCCCCc2ncccc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)NCCCCc1ccccn1
• InChI: InChI=1S/C17H19N5O/c1-13-21-17(23-22-13)14-8-9-16(20-12-14)19-11-5-3-7-15-6-2-4-10-18-15/h2,4,6,8-10,12H,3,5,7,11H2,1H3,(H,19,20)
• InChIKey: URGSIBLFIKQKCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3823688
• LogD (pH = 7.4): 2.8343184
• Log P: 2.8427033
• 摩尔折射率: 100.7394 cm^3
• 极化性: 33.704006 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: 2.53
• LOG S: -4.99
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 7