2-amino-4-(furan-2-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 763482
• 分子式: C16H13N3O2
• 平均质量: 279.29332
• 单一同位素质量: 279.10077667
• SMILES: c1(c(c(c(nc1N)c1oc(cc1)C)C)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccco1)C)c1ccc(o1)C
• InChI: InChI=1S/C16H13N3O2/c1-9-5-6-13(21-9)15-10(2)14(12-4-3-7-20-12)11(8-17)16(18)19-15/h3-7H,1-2H3,(H2,18,19)
• InChIKey: ZYYVPILTWBLNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(furan-2-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(furan-2-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-furyl)-5-methyl-6-(5-methyl-2-furyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.650875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8909752
• LogD (pH = 7.4): 2.890978
• Log P: 2.890978
• 摩尔折射率: 79.5097 cm^3
• 极化性: 31.59244 Å^3
• 极化表面积: 88.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.06
• 极化表面积: 88.98 Å^2
• 可自由旋转的化学键: 2