2-amino-6-(3-fluoro-4-methoxyphenyl)-4-(5-hydroxy-2-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 574755
• 分子式: C20H16FN3O3
• 平均质量: 365.3577432
• 单一同位素质量: 365.11756961
• SMILES: c1(c(c(nc(c1)c1cc(c(cc1)OC)F)N)C#N)c1c(ccc(c1)O)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(O)ccc1OC)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C20H16FN3O3/c1-26-18-6-4-12(25)8-14(18)13-9-17(24-20(23)15(13)10-22)11-3-5-19(27-2)16(21)7-11/h3-9,25H,1-2H3,(H2,23,24)
• InChIKey: FNQAQWLSXPERAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3-fluoro-4-methoxyphenyl)-4-(5-hydroxy-2-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3-fluoro-4-methoxyphenyl)-4-(5-hydroxy-2-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(3-fluoro-4-methoxyphenyl)-4-(5-hydroxy-2-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.371112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5807955
• LogD (pH = 7.4): 3.5766995
• Log P: 3.5812962
• 摩尔折射率: 99.6607 cm^3
• 极化性: 39.589417 Å^3
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.32
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4