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

• ChemBase编号: 668417
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C19H17N5O3/c1-12-16(19(25)26-3)8-14(10-20)18(22-12)24(2)11-15-9-17(23-27-15)13-4-6-21-7-5-13/h4-9H,11H2,1-3H3
• InChIKey: VETPLQSDCCDXBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2685425
• LogD (pH = 7.4): 2.2733788
• Log P: 2.273441
• 摩尔折射率: 99.521 cm^3
• 极化性: 37.913036 Å^3
• 极化表面积: 105.14 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: 7
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.21
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6