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

• ChemBase编号: 444455
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)O)C)C#N)N)cc(oc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)c1nc(N)c(c(c1)c1ccc(c(c1)C)O)C#N)C
• InChI: InChI=1S/C20H17N3O4/c1-10-6-12(4-5-17(10)24)14-7-16(23-19(22)15(14)9-21)13-8-18(20(25)26-3)27-11(13)2/h4-8,24H,1-3H3,(H2,22,23)
• InChIKey: QBCNGWYRDPPNOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.17518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.530304
• LogD (pH = 7.4): 3.5234547
• Log P: 3.5306432
• 摩尔折射率: 101.125 cm^3
• 极化性: 39.732265 Å^3
• 极化表面积: 122.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.56
• 极化表面积: 122.37 Å^2
• 可自由旋转的化学键: 4