2-amino-6-(3-fluorophenyl)-4-[2-(furan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 667768
• 分子式: C20H12FN5O
• 平均质量: 357.3405832
• 单一同位素质量: 357.10258825
• SMILES: c1(c(nc(cc1c1cnc(nc1)c1occc1)c1cc(F)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)c1ccco1)c1cccc(c1)F
• InChI: InChI=1S/C20H12FN5O/c21-14-4-1-3-12(7-14)17-8-15(16(9-22)19(23)26-17)13-10-24-20(25-11-13)18-5-2-6-27-18/h1-8,10-11H,(H2,23,26)
• InChIKey: ATVIFKWLEBEOBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.171812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7669325
• LogD (pH = 7.4): 3.7671561
• Log P: 3.767159
• 摩尔折射率: 109.2197 cm^3
• 极化性: 39.334003 Å^3
• 极化表面积: 101.62 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: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.09
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 3