1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea

• ChemBase编号: 348687
• 分子式: C16H16F3N7O
• 平均质量: 379.3397496
• 单一同位素质量: 379.13684283
• SMILES: c12n(nc(n1)C)cccc2NC(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: O=C(Nc1cccn2c1nc(n2)C)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N7O/c1-9-8-12(16(17,18)19)24-13(21-9)5-6-20-15(27)23-11-4-3-7-26-14(11)22-10(2)25-26/h3-4,7-8H,5-6H2,1-2H3,(H2,20,23,27)
• InChIKey: PKJSQBIUSVWERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• IUPAC传统名: 1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• 别名: N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.210379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0164778
• LogD (pH = 7.4): 3.0165727
• Log P: 3.0166397
• 摩尔折射率: 103.4927 cm^3
• 极化性: 32.8683 Å^3
• 极化表面积: 97.1 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: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.08
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 5