2-methoxy-4-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]pyridine-3-carbonitrile

• ChemBase编号: 437382
• 分子式: C16H14N6O2
• 平均质量: 322.32136
• 单一同位素质量: 322.11782372
• SMILES: n1c(noc1CN(c1c(c(ncc1)OC)C#N)C)c1ncccc1
• Canonical SMILES: N#Cc1c(OC)nccc1N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H14N6O2/c1-22(13-6-8-19-16(23-2)11(13)9-17)10-14-20-15(21-24-14)12-5-3-4-7-18-12/h3-8H,10H2,1-2H3
• InChIKey: AAFSQCGHQVRHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-(methyl{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4451978
• LogD (pH = 7.4): 2.447066
• Log P: 2.44709
• 摩尔折射率: 98.2659 cm^3
• 极化性: 32.72835 Å^3
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.92
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 5