2-amino-6-(3-fluoro-4-methoxyphenyl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 492636
• 分子式: C19H14FN3O2
• 平均质量: 335.3317632
• 单一同位素质量: 335.10700492
• SMILES: c1(c(cc(nc1N)c1cc(c(cc1)OC)F)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C19H14FN3O2/c1-25-18-6-5-12(8-16(18)20)17-9-14(15(10-21)19(22)23-17)11-3-2-4-13(24)7-11/h2-9,24H,1H3,(H2,22,23)
• InChIKey: CLNLTINTAGNMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3-fluoro-4-methoxyphenyl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3-fluoro-4-methoxyphenyl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3-fluoro-4-methoxyphenyl)-4-(3-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.36889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7377272
• LogD (pH = 7.4): 3.7343402
• Log P: 3.7389677
• 摩尔折射率: 93.1975 cm^3
• 极化性: 37.07591 Å^3
• 极化表面积: 92.16 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: 3.67
• LOG S: -4.46
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3