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

• ChemBase编号: 400863
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(onc1C(C)C)c1cnc(N(Cc2n(ccn2)C)CC)cc1
• Canonical SMILES: CCN(c1ccc(cn1)c1onc(n1)C(C)C)Cc1nccn1C
• InChI: InChI=1S/C17H22N6O/c1-5-23(11-15-18-8-9-22(15)4)14-7-6-13(10-19-14)17-20-16(12(2)3)21-24-17/h6-10,12H,5,11H2,1-4H3
• InChIKey: WWWMOFIKMKZXEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8154757
• LogD (pH = 7.4): 3.4402292
• Log P: 3.4592943
• 摩尔折射率: 104.7264 cm^3
• 极化性: 35.097683 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 2.29
• LOG S: -4.46
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4