N,6-dimethyl-2-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-amine

• ChemBase编号: 713074
• 分子式: C19H20F3N7
• 平均质量: 403.4042096
• 单一同位素质量: 403.17322834
• SMILES: c12c(n[nH]c1CCN(c1nc(cc(n1)C)NC)C2)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCc2c(C1)c(n[nH]2)c1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C19H20F3N7/c1-10-8-16(23-3)26-18(24-10)29-7-6-14-13(9-29)17(28-27-14)12-4-5-15(19(20,21)22)25-11(12)2/h4-5,8H,6-7,9H2,1-3H3,(H,27,28)(H,23,24,26)
• InChIKey: UMRCTVIDVIZMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-2-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-amine
• 别名: N,6-dimethyl-2-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.221944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.239628
• LogD (pH = 7.4): 2.5115306
• Log P: 3.0054886
• 摩尔折射率: 106.5937 cm^3
• 极化性: 38.389717 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.83
• LOG S: -5.41
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 3