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

• ChemBase编号: 746629
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(c(nc(c2c(cc(cc2)OC)F)cc1c1cnc(nc1)C(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)C(C)C)c1ccc(cc1F)OC
• InChI: InChI=1S/C20H18FN5O/c1-11(2)20-24-9-12(10-25-20)15-7-18(26-19(23)16(15)8-22)14-5-4-13(27-3)6-17(14)21/h4-7,9-11H,1-3H3,(H2,23,26)
• InChIKey: RHIGGZJBZUCYBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.095184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8576422
• LogD (pH = 7.4): 3.857769
• Log P: 3.8577707
• 摩尔折射率: 101.7067 cm^3
• 极化性: 40.137917 Å^3
• 极化表面积: 97.71 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: 1
• Log P: 3.81
• LOG S: -5.37
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 4