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

• ChemBase编号: 373651
• 分子式: C18H15N3O5
• 平均质量: 353.3288
• 单一同位素质量: 353.1011706
• SMILES: c1(c2nc(c(c(c3oc(cc3)CO)c2)C#N)N)cc(oc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)c1nc(N)c(c(c1)c1ccc(o1)CO)C#N)C
• InChI: InChI=1S/C18H15N3O5/c1-9-11(6-16(25-9)18(23)24-2)14-5-12(13(7-19)17(20)21-14)15-4-3-10(8-22)26-15/h3-6,22H,8H2,1-2H3,(H2,20,21)
• InChIKey: KPGFYWPKRFGZSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5336753
• LogD (pH = 7.4): 1.5336848
• Log P: 1.5336851
• 摩尔折射率: 93.1872 cm^3
• 极化性: 36.70856 Å^3
• 极化表面积: 135.51 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: 1.98
• LOG S: -3.73
• 极化表面积: 135.51 Å^2
• 可自由旋转的化学键: 5