4-[2-amino-3-cyano-6-(2,5-dimethylfuran-3-yl)pyridin-4-yl]benzamide

• ChemBase编号: 763012
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(c2nc(c(c(c2)c2ccc(C(=O)N)cc2)C#N)N)c(oc(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)C(=O)N)c1cc(oc1C)C
• InChI: InChI=1S/C19H16N4O2/c1-10-7-14(11(2)25-10)17-8-15(16(9-20)18(21)23-17)12-3-5-13(6-4-12)19(22)24/h3-8H,1-2H3,(H2,21,23)(H2,22,24)
• InChIKey: ZHNRLDVFXUMWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-3-cyano-6-(2,5-dimethylfuran-3-yl)pyridin-4-yl]benzamide
• IUPAC传统名: 4-[2-amino-3-cyano-6-(2,5-dimethylfuran-3-yl)pyridin-4-yl]benzamide
• 别名: 4-[2-amino-3-cyano-6-(2,5-dimethyl-3-furyl)pyridin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.337224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.447334
• LogD (pH = 7.4): 2.4475086
• Log P: 2.4475107
• 摩尔折射率: 96.4282 cm^3
• 极化性: 37.547165 Å^3
• 极化表面积: 118.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.55
• 极化表面积: 118.93 Å^2
• 可自由旋转的化学键: 3