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

• ChemBase编号: 695846
• 分子式: C18H14N4O3
• 平均质量: 334.32876
• 单一同位素质量: 334.10659033
• SMILES: c1(c2nc(c(c(c2)c2cnccc2)C#N)N)cc(oc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)c1nc(N)c(c(c1)c1cccnc1)C#N)C
• InChI: InChI=1S/C18H14N4O3/c1-10-12(7-16(25-10)18(23)24-2)15-6-13(11-4-3-5-21-9-11)14(8-19)17(20)22-15/h3-7,9H,1-2H3,(H2,20,22)
• InChIKey: YKMRIVSTPGWIBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.149862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0594995
• LogD (pH = 7.4): 2.1025305
• Log P: 2.1031146
• 摩尔折射率: 91.946 cm^3
• 极化性: 36.471584 Å^3
• 极化表面积: 115.03 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: 1
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 115.03 Å^2
• 可自由旋转的化学键: 4