2-amino-4-(5-ethylfuran-2-yl)-6-(3-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 529660
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c1(c(c2oc(cc2)CC)cc(nc1N)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CC)c1cccc(c1)O
• InChI: InChI=1S/C18H15N3O2/c1-2-13-6-7-17(23-13)14-9-16(21-18(20)15(14)10-19)11-4-3-5-12(22)8-11/h3-9,22H,2H2,1H3,(H2,20,21)
• InChIKey: VKFKQCKNIOETCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-ethylfuran-2-yl)-6-(3-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-ethylfuran-2-yl)-6-(3-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-ethyl-2-furyl)-6-(3-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.339049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5361235
• LogD (pH = 7.4): 3.5313282
• Log P: 3.5362673
• 摩尔折射率: 88.5825 cm^3
• 极化性: 35.421467 Å^3
• 极化表面积: 96.07 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: 4.18
• LOG S: -4.68
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3