N-{[3-(difluoromethoxy)phenyl]methyl}-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 745953
• 分子式: C17H17F2N5O
• 平均质量: 345.3465864
• 单一同位素质量: 345.14011663
• SMILES: c1(c2nc(ncc2C)NCc2cc(OC(F)F)ccc2)n(ncc1)C
• Canonical SMILES: FC(Oc1cccc(c1)CNc1ncc(c(n1)c1ccnn1C)C)F
• InChI: InChI=1S/C17H17F2N5O/c1-11-9-20-17(23-15(11)14-6-7-22-24(14)2)21-10-12-4-3-5-13(8-12)25-16(18)19/h3-9,16H,10H2,1-2H3,(H,20,21,23)
• InChIKey: RGNOUNLYMLLAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(difluoromethoxy)phenyl]methyl}-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[3-(difluoromethoxy)phenyl]methyl}-5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-[3-(difluoromethoxy)benzyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.09445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.585806
• LogD (pH = 7.4): 3.5891747
• Log P: 3.589218
• 摩尔折射率: 102.5331 cm^3
• 极化性: 34.332756 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.4
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5