N,N-dimethyl-5-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridin-2-amine

• ChemBase编号: 584863
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(noc1CN(Cc1cnc(N(C)C)cc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H20N6O/c1-22(2)15-8-7-13(10-19-15)11-23(3)12-16-20-17(21-24-16)14-6-4-5-9-18-14/h4-10H,11-12H2,1-3H3
• InChIKey: NGFDJQHCYVRLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-[(methyl{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5242009
• LogD (pH = 7.4): 2.6569686
• Log P: 2.721542
• 摩尔折射率: 104.6238 cm^3
• 极化性: 35.39337 Å^3
• 极化表面积: 71.18 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: 2.05
• LOG S: -2.31
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6