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

• ChemBase编号: 589442
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1c1cnc(NCC(Oc2cnccc2)C)cc1)C1CC1
• Canonical SMILES: CC(Oc1cccnc1)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C18H19N5O2/c1-12(24-15-3-2-8-19-11-15)9-20-16-7-6-14(10-21-16)18-22-17(23-25-18)13-4-5-13/h2-3,6-8,10-13H,4-5,9H2,1H3,(H,20,21)
• InChIKey: MBIJIGBCIJNRCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.440006
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6098628
• LogD (pH = 7.4): 2.7940953
• Log P: 2.796768
• 摩尔折射率: 104.9638 cm^3
• 极化性: 35.58066 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.85
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7