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

• ChemBase编号: 519074
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1c(onc1CC(C)C)c1cnc(N(Cc2n(ccn2)CC)C)cc1
• Canonical SMILES: CCn1ccnc1CN(c1ccc(cn1)c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C18H24N6O/c1-5-24-9-8-19-17(24)12-23(4)16-7-6-14(11-20-16)18-21-15(22-25-18)10-13(2)3/h6-9,11,13H,5,10,12H2,1-4H3
• InChIKey: BJGJBXITSASQBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0173352
• LogD (pH = 7.4): 3.6326892
• Log P: 3.6508026
• 摩尔折射率: 109.3015 cm^3
• 极化性: 36.93719 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 2.82
• LOG S: -4.49
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5