2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 428357
• 分子式: C18H14FN5O2
• 平均质量: 351.3344632
• 单一同位素质量: 351.11315293
• SMILES: c1(c(nc(c2c(cc(cc2)O)F)cc1c1cnc(nc1)COC)N)C#N
• Canonical SMILES: COCc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc(cc1F)O
• InChI: InChI=1S/C18H14FN5O2/c1-26-9-17-22-7-10(8-23-17)13-5-16(24-18(21)14(13)6-20)12-3-2-11(25)4-15(12)19/h2-5,7-8,25H,9H2,1H3,(H2,21,24)
• InChIKey: ZQSORFQLPIPMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 7.7706485
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3568485
• LogD (pH = 7.4): 2.2058978
• Log P: 2.359203
• 摩尔折射率: 94.4764 cm^3
• 极化性: 37.147694 Å^3
• 极化表面积: 117.94 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: 6
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.6
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 4