ethyl 3-[6-amino-5-cyano-4-(oxolan-3-yl)pyridin-2-yl]benzoate

• ChemBase编号: 507955
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c(nc(cc1C1COCC1)c1cc(C(=O)OCC)ccc1)N)C#N
• Canonical SMILES: CCOC(=O)c1cccc(c1)c1cc(C2COCC2)c(c(n1)N)C#N
• InChI: InChI=1S/C19H19N3O3/c1-2-25-19(23)13-5-3-4-12(8-13)17-9-15(14-6-7-24-11-14)16(10-20)18(21)22-17/h3-5,8-9,14H,2,6-7,11H2,1H3,(H2,21,22)
• InChIKey: ALMGARKQUHWXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[6-amino-5-cyano-4-(oxolan-3-yl)pyridin-2-yl]benzoate
• IUPAC传统名: ethyl 3-[6-amino-5-cyano-4-(oxolan-3-yl)pyridin-2-yl]benzoate
• 别名: ethyl 3-[6-amino-5-cyano-4-(tetrahydrofuran-3-yl)pyridin-2-yl]benzoate

理论计算性质

JChem

• Acid pKa: 19.525234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8251066
• LogD (pH = 7.4): 2.826423
• Log P: 2.8264396
• 摩尔折射率: 95.2368 cm^3
• 极化性: 36.860054 Å^3
• 极化表面积: 98.23 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.61
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 5