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

• ChemBase编号: 469918
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1c(noc1C(C)C)CN(c1nc(c(cc1C#N)C(=O)OC)C)C
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H19N5O3/c1-9(2)15-19-13(20-24-15)8-21(4)14-11(7-17)6-12(10(3)18-14)16(22)23-5/h6,9H,8H2,1-5H3
• InChIKey: DKDNPUGXCILQQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0882146
• LogD (pH = 7.4): 3.0883157
• Log P: 3.0883172
• 摩尔折射率: 89.3631 cm^3
• 极化性: 32.504215 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: 2.63
• LOG S: -4.11
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6