methyl 5-cyano-2-methyl-6-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]pyridine-3-carboxylate

• ChemBase编号: 703724
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: n1c(noc1CN(c1nc(c(cc1C#N)C(=O)OC)C)C)c1ncccc1
• Canonical SMILES: N#Cc1cc(C(=O)OC)c(nc1N(Cc1onc(n1)c1ccccn1)C)C
• InChI: InChI=1S/C18H16N6O3/c1-11-13(18(25)26-3)8-12(9-19)17(21-11)24(2)10-15-22-16(23-27-15)14-6-4-5-7-20-14/h4-8H,10H2,1-3H3
• InChIKey: BPNPWDJFURQFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-2-methyl-6-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-2-methyl-6-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]pyridine-3-carboxylate
• 别名: methyl 5-cyano-2-methyl-6-(methyl{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)nicotinate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8992698
• LogD (pH = 7.4): 2.89937
• Log P: 2.8993714
• 摩尔折射率: 108.4195 cm^3
• 极化性: 36.420002 Å^3
• 极化表面积: 118.03 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: 8
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.49
• 极化表面积: 118.03 Å^2
• 可自由旋转的化学键: 6