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

• ChemBase编号: 672107
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(cc(oc1C)c1nc(c(c(c1)C1COCC1)C#N)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(oc1C)c1cc(C2COCC2)c(c(n1)N)C#N
• InChI: InChI=1S/C18H19N3O4/c1-3-24-18(22)12-7-16(25-10(12)2)15-6-13(11-4-5-23-9-11)14(8-19)17(20)21-15/h6-7,11H,3-5,9H2,1-2H3,(H2,20,21)
• InChIKey: AMFUEGZVEYVBAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.20509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0862262
• LogD (pH = 7.4): 2.0862474
• Log P: 2.0862477
• 摩尔折射率: 92.7774 cm^3
• 极化性: 35.52814 Å^3
• 极化表面积: 111.37 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: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.38
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 5