N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 582212
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(noc1c1cnc(NCc2n(ccn2)CC)cc1)c1c(C)cccc1
• Canonical SMILES: CCn1ccnc1CNc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H20N6O/c1-3-26-11-10-21-18(26)13-23-17-9-8-15(12-22-17)20-24-19(25-27-20)16-7-5-4-6-14(16)2/h4-12H,3,13H2,1-2H3,(H,22,23)
• InChIKey: VMVVUELAOXHJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 16.508963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.305196
• LogD (pH = 7.4): 3.9522278
• Log P: 3.9710178
• 摩尔折射率: 127.1181 cm^3
• 极化性: 39.851013 Å^3
• 极化表面积: 81.66 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: 2.87
• LOG S: -5.67
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5