2-amino-4-(2-aminopyrimidin-5-yl)-6-(3,4-difluorophenyl)pyridine-3-carbonitrile

• ChemBase编号: 662397
• 分子式: C16H10F2N6
• 平均质量: 324.2876064
• 单一同位素质量: 324.09350079
• SMILES: c1(c(nc(cc1c1cnc(nc1)N)c1cc(c(cc1)F)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H10F2N6/c17-12-2-1-8(3-13(12)18)14-4-10(11(5-19)15(20)24-14)9-6-22-16(21)23-7-9/h1-4,6-7H,(H2,20,24)(H2,21,22,23)
• InChIKey: MWLIWHXASZNXCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(3,4-difluorophenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(3,4-difluorophenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-aminopyrimidin-5-yl)-6-(3,4-difluorophenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.471338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2673798
• LogD (pH = 7.4): 2.269232
• Log P: 2.2692559
• 摩尔折射率: 86.2805 cm^3
• 极化性: 32.96087 Å^3
• 极化表面积: 114.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.75
• 极化表面积: 114.5 Å^2
• 可自由旋转的化学键: 2