N-{3-[6-amino-5-cyano-4-(5-methylfuran-2-yl)pyridin-2-yl]phenyl}propanamide

• ChemBase编号: 675036
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(c(c2oc(cc2)C)cc(nc1N)c1cc(NC(=O)CC)ccc1)C#N
• Canonical SMILES: CCC(=O)Nc1cccc(c1)c1nc(N)c(c(c1)c1ccc(o1)C)C#N
• InChI: InChI=1S/C20H18N4O2/c1-3-19(25)23-14-6-4-5-13(9-14)17-10-15(16(11-21)20(22)24-17)18-8-7-12(2)26-18/h4-10H,3H2,1-2H3,(H2,22,24)(H,23,25)
• InChIKey: JNOZOFPFNBHTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[6-amino-5-cyano-4-(5-methylfuran-2-yl)pyridin-2-yl]phenyl}propanamide
• IUPAC传统名: N-{3-[6-amino-5-cyano-4-(5-methylfuran-2-yl)pyridin-2-yl]phenyl}propanamide
• 别名: N-{3-[6-amino-5-cyano-4-(5-methyl-2-furyl)pyridin-2-yl]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.971913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2554681
• LogD (pH = 7.4): 3.2555552
• Log P: 3.2555563
• 摩尔折射率: 101.5675 cm^3
• 极化性: 39.684128 Å^3
• 极化表面积: 104.94 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: 4
• 质子供体: 2
• Log P: 3.79
• LOG S: -5.23
• 极化表面积: 104.94 Å^2
• 可自由旋转的化学键: 4