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

• ChemBase编号: 710972
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: n1c(c2oc(cc2)C)c(c(c(c1N)C#N)c1ccncc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccncc1)C)c1ccc(o1)C
• InChI: InChI=1S/C17H14N4O/c1-10-3-4-14(22-10)16-11(2)15(12-5-7-20-8-6-12)13(9-18)17(19)21-16/h3-8H,1-2H3,(H2,19,21)
• InChIKey: DVEFBCPRWMREQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-6-(5-methylfuran-2-yl)-4-(pyridin-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-6-(5-methylfuran-2-yl)-4-(pyridin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-6-(5-methyl-2-furyl)-4,4'-bipyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.90705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5740879
• LogD (pH = 7.4): 2.6125407
• Log P: 2.613059
• 摩尔折射率: 84.9619 cm^3
• 极化性: 33.849087 Å^3
• 极化表面积: 88.73 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: 3.47
• LOG S: -4.55
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 2