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

• ChemBase编号: 453729
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(onc1C(C)C)c1cnc(N(Cc2nc(no2)CC)CC)cc1
• Canonical SMILES: CCc1noc(n1)CN(c1ccc(cn1)c1onc(n1)C(C)C)CC
• InChI: InChI=1S/C17H22N6O2/c1-5-13-19-15(24-21-13)10-23(6-2)14-8-7-12(9-18-14)17-20-16(11(3)4)22-25-17/h7-9,11H,5-6,10H2,1-4H3
• InChIKey: HCMDFBWTLDQOBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2949514
• LogD (pH = 7.4): 4.3650126
• Log P: 4.365987
• 摩尔折射率: 106.7423 cm^3
• 极化性: 35.266895 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.35
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4