2-amino-6-(2-fluoro-4-methoxyphenyl)-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 651187
• 分子式: C18H14FN3O3
• 平均质量: 339.3204632
• 单一同位素质量: 339.10191954
• SMILES: c1(c(c2oc(cc2)CO)cc(nc1N)c1c(cc(cc1)OC)F)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)c1ccc(cc1F)OC
• InChI: InChI=1S/C18H14FN3O3/c1-24-10-2-4-12(15(19)6-10)16-7-13(14(8-20)18(21)22-16)17-5-3-11(9-23)25-17/h2-7,23H,9H2,1H3,(H2,21,22)
• InChIKey: KXOZOMWMCGINRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-fluoro-4-methoxyphenyl)-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-fluoro-4-methoxyphenyl)-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-fluoro-4-methoxyphenyl)-4-[5-(hydroxymethyl)-2-furyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.745156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.25542
• LogD (pH = 7.4): 2.2554305
• Log P: 2.255431
• 摩尔折射率: 90.3009 cm^3
• 极化性: 35.802216 Å^3
• 极化表面积: 105.3 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: 3.12
• LOG S: -4.6
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 4