methyl 5-cyano-6-{[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]amino}-2-methylpyridine-3-carboxylate

• ChemBase编号: 685048
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cc(c(nc1C)NC1CC(=O)N(C1)CC(C)(C)C)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C18H24N4O3/c1-11-14(17(24)25-5)6-12(8-19)16(20-11)21-13-7-15(23)22(9-13)10-18(2,3)4/h6,13H,7,9-10H2,1-5H3,(H,20,21)
• InChIKey: KVOUJTVVTNSTML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.460126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6795495
• LogD (pH = 7.4): 1.6797022
• Log P: 1.6797041
• 摩尔折射率: 94.9899 cm^3
• 极化性: 35.680088 Å^3
• 极化表面积: 95.32 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.73
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 6