2-[3-(2,5-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5-fluoro-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 639555
• 分子式: C18H17F3N6
• 平均质量: 374.3629896
• 单一同位素质量: 374.14667923
• SMILES: c12c(n[nH]c1CCN(c1nc(c(cn1)F)N(C)C)C2)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1n[nH]c2c1CN(CC2)c1ncc(c(n1)N(C)C)F)F
• InChI: InChI=1S/C18H17F3N6/c1-26(2)17-14(21)8-22-18(23-17)27-6-5-15-12(9-27)16(25-24-15)11-7-10(19)3-4-13(11)20/h3-4,7-8H,5-6,9H2,1-2H3,(H,24,25)
• InChIKey: JZTKPBLHCKEFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,5-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5-fluoro-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-[3-(2,5-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5-fluoro-N,N-dimethylpyrimidin-4-amine
• 别名: 2-[3-(2,5-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-5-fluoro-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.092723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6361773
• LogD (pH = 7.4): 3.7582715
• Log P: 3.7600935
• 摩尔折射率: 98.8499 cm^3
• 极化性: 35.649136 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.38
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3