2-amino-4-(3-hydroxy-4-methoxyphenyl)-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 853189
• 分子式: C18H14N4O2
• 平均质量: 318.32936
• 单一同位素质量: 318.11167571
• SMILES: c1(c(cc(nc1N)c1cnccc1)c1cc(c(cc1)OC)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)OC)c1cccnc1
• InChI: InChI=1S/C18H14N4O2/c1-24-17-5-4-11(7-16(17)23)13-8-15(12-3-2-6-21-10-12)22-18(20)14(13)9-19/h2-8,10,23H,1H3,(H2,20,22)
• InChIKey: AGYYALLPNZKIOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.319967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.355293
• LogD (pH = 7.4): 2.373136
• Log P: 2.3785932
• 摩尔折射率: 90.8242 cm^3
• 极化性: 36.55961 Å^3
• 极化表面积: 105.05 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: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 3