methyl 4-[6-amino-5-cyano-4-(4-hydroxy-2-methoxyphenyl)pyridin-2-yl]-5-methylfuran-2-carboxylate

• ChemBase编号: 568773
• 分子式: C20H17N3O5
• 平均质量: 379.36608
• 单一同位素质量: 379.11682066
• SMILES: c1(c2nc(c(c(c3c(cc(cc3)O)OC)c2)C#N)N)cc(oc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)c1nc(N)c(c(c1)c1ccc(cc1OC)O)C#N)C
• InChI: InChI=1S/C20H17N3O5/c1-10-13(8-18(28-10)20(25)27-3)16-7-14(15(9-21)19(22)23-16)12-5-4-11(24)6-17(12)26-2/h4-8,24H,1-3H3,(H2,22,23)
• InChIKey: DWXZOOGWKLYQPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.432371
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8589509
• LogD (pH = 7.4): 2.821256
• Log P: 2.8595505
• 摩尔折射率: 102.547 cm^3
• 极化性: 40.48906 Å^3
• 极化表面积: 131.6 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: 7
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.09
• 极化表面积: 131.6 Å^2
• 可自由旋转的化学键: 5