ethyl 5-{6-amino-5-cyano-4-[5-(hydroxymethyl)furan-2-yl]pyridin-2-yl}-2-methylfuran-3-carboxylate

• ChemBase编号: 689560
• 分子式: C19H17N3O5
• 平均质量: 367.35538
• 单一同位素质量: 367.11682066
• SMILES: c1(cc(oc1C)c1nc(c(c(c2oc(cc2)CO)c1)C#N)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(oc1C)c1nc(N)c(c(c1)c1ccc(o1)CO)C#N
• InChI: InChI=1S/C19H17N3O5/c1-3-25-19(24)12-7-17(26-10(12)2)15-6-13(14(8-20)18(21)22-15)16-5-4-11(9-23)27-16/h4-7,23H,3,9H2,1-2H3,(H2,21,22)
• InChIKey: MJDZJBGDEVFUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{6-amino-5-cyano-4-[5-(hydroxymethyl)furan-2-yl]pyridin-2-yl}-2-methylfuran-3-carboxylate
• IUPAC传统名: ethyl 5-{6-amino-5-cyano-4-[5-(hydroxymethyl)furan-2-yl]pyridin-2-yl}-2-methylfuran-3-carboxylate
• 别名: ethyl 5-{6-amino-5-cyano-4-[5-(hydroxymethyl)-2-furyl]pyridin-2-yl}-2-methyl-3-furoate

理论计算性质

JChem

• Acid pKa: 13.744548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8904921
• LogD (pH = 7.4): 1.8904929
• Log P: 1.890493
• 摩尔折射率: 97.9358 cm^3
• 极化性: 38.548485 Å^3
• 极化表面积: 135.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.66
• 极化表面积: 135.51 Å^2
• 可自由旋转的化学键: 6