methyl 4-[6-amino-5-cyano-4-(3-hydroxy-4-methoxyphenyl)pyridin-2-yl]-5-methylfuran-2-carboxylate

• ChemBase编号: 397375
• 分子式: C20H17N3O5
• 平均质量: 379.36608
• 单一同位素质量: 379.11682066
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)OC)O)C#N)N)cc(oc1C)C(=O)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)OC)c1cc(oc1C)C(=O)OC
• InChI: InChI=1S/C20H17N3O5/c1-10-12(8-18(28-10)20(25)27-3)15-7-13(14(9-21)19(22)23-15)11-4-5-17(26-2)16(24)6-11/h4-8,24H,1-3H3,(H2,22,23)
• InChIKey: OYRFALYVGSXEMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.319921
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8592823
• LogD (pH = 7.4): 2.8543923
• Log P: 2.8595505
• 摩尔折射率: 102.547 cm^3
• 极化性: 40.48734 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: 2.71
• LOG S: -4.54
• 极化表面积: 131.6 Å^2
• 可自由旋转的化学键: 5