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

• ChemBase编号: 474338
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: n1c(noc1c1cnc(NCCc2nccnc2)cc1)C1CC1
• Canonical SMILES: c1cnc(cn1)CCNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C16H16N6O/c1-2-11(1)15-21-16(23-22-15)12-3-4-14(20-9-12)19-6-5-13-10-17-7-8-18-13/h3-4,7-11H,1-2,5-6H2,(H,19,20)
• InChIKey: HPENPNOEXLRUQW-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-(pyrazin-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[2-(pyrazin-2-yl)ethyl]pyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[2-(2-pyrazinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.956167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5057508
• LogD (pH = 7.4): 1.6277813
• Log P: 1.6295946
• 摩尔折射率: 96.6257 cm^3
• 极化性: 32.09444 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.37
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6