2-amino-4-(2,3-difluoro-6-methoxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 769425
• 分子式: C18H15F2N5O
• 平均质量: 355.3414064
• 单一同位素质量: 355.12446657
• SMILES: c1(c2c(c(ccc2OC)F)F)c(c(nc(c2cn(nc2)C)c1C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c(OC)ccc(c1F)F)C)c1cnn(c1)C
• InChI: InChI=1S/C18H15F2N5O/c1-9-14(15-13(26-3)5-4-12(19)16(15)20)11(6-21)18(22)24-17(9)10-7-23-25(2)8-10/h4-5,7-8H,1-3H3,(H2,22,24)
• InChIKey: WQGXDTNYWIDQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2,3-difluoro-6-methoxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,3-difluoro-6-methoxyphenyl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2,3-difluoro-6-methoxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.92715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1264386
• LogD (pH = 7.4): 3.1265154
• Log P: 3.1265163
• 摩尔折射率: 105.3776 cm^3
• 极化性: 36.4791 Å^3
• 极化表面积: 89.75 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: 1
• Log P: 3.46
• LOG S: -5.01
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 3