N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine

• ChemBase编号: 435356
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c(onc1C)c1cnc(NCC[C@H]2[C@H]3C=C[C@H](C3)C2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H20N4O/c1-11-20-17(22-21-11)15-4-5-16(19-10-15)18-7-6-14-9-12-2-3-13(14)8-12/h2-5,10,12-14H,6-9H2,1H3,(H,18,19)/t12-,13+,14-/m1/s1
• InChIKey: FIQDRBPPWLGSKX-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9695632
• LogD (pH = 7.4): 3.0925658
• Log P: 3.0943959
• 摩尔折射率: 98.9841 cm^3
• 极化性: 32.593227 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.9
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5