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

• ChemBase编号: 626941
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(onc1CC(C)C)c1cnc(N(Cc2nc(on2)CC)C)cc1
• Canonical SMILES: CCc1onc(n1)CN(c1ccc(cn1)c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C17H22N6O2/c1-5-16-19-14(22-24-16)10-23(4)15-7-6-12(9-18-15)17-20-13(21-25-17)8-11(2)3/h6-7,9,11H,5,8,10H2,1-4H3
• InChIKey: AQCYNAXPMSWTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1309347
• LogD (pH = 7.4): 4.2066507
• Log P: 4.207711
• 摩尔折射率: 106.5688 cm^3
• 极化性: 35.267494 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: -4.34
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5