4,5-dimethyl-6-{pyrazolo[1,5-a]pyridin-7-yl}-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 864303
• 分子式: C14H11F3N4
• 平均质量: 292.2591496
• 单一同位素质量: 292.09358103
• SMILES: c1(n2c(ccn2)ccc1)c1nc(nc(c1C)C)C(F)(F)F
• Canonical SMILES: Cc1nc(nc(c1C)c1cccc2n1ncc2)C(F)(F)F
• InChI: InChI=1S/C14H11F3N4/c1-8-9(2)19-13(14(15,16)17)20-12(8)11-5-3-4-10-6-7-18-21(10)11/h3-7H,1-2H3
• InChIKey: IOBOLOMIHGXYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{pyrazolo[1,5-a]pyridin-7-yl}-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{pyrazolo[1,5-a]pyridin-7-yl}-2-(trifluoromethyl)pyrimidine
• 别名: 7-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8909876
• LogD (pH = 7.4): 3.8910642
• Log P: 3.8910651
• 摩尔折射率: 82.5512 cm^3
• 极化性: 27.624254 Å^3
• 极化表面积: 43.08 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.77
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 1