N-(2,2-difluoroethyl)-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 445891
• 分子式: C17H17F2N5
• 平均质量: 329.3471864
• 单一同位素质量: 329.14520201
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCC(F)F
• Canonical SMILES: FC(CNc1nccc(n1)c1c(C)nn(c1C)c1ccccc1)F
• InChI: InChI=1S/C17H17F2N5/c1-11-16(12(2)24(23-11)13-6-4-3-5-7-13)14-8-9-20-17(22-14)21-10-15(18)19/h3-9,15H,10H2,1-2H3,(H,20,21,22)
• InChIKey: GUXDMDOUOQMICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(2,2-difluoroethyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(2,2-difluoroethyl)-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.342157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1149745
• LogD (pH = 7.4): 3.1174293
• Log P: 3.117461
• 摩尔折射率: 90.2896 cm^3
• 极化性: 34.291992 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.48
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4