2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 785675
• 分子式: C13H9F3N4
• 平均质量: 278.2325696
• 单一同位素质量: 278.07793097
• SMILES: c12c(ccn1C)c(c1nc(C(F)(F)F)ccn1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N4/c1-20-7-4-9-8(2-5-18-12(9)20)11-17-6-3-10(19-11)13(14,15)16/h2-7H,1H3
• InChIKey: POGLUNGTZKAOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-4-(trifluoromethyl)pyrimidine
• 别名: 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1380281
• LogD (pH = 7.4): 3.1384132
• Log P: 3.1384182
• 摩尔折射率: 77.514 cm^3
• 极化性: 25.26921 Å^3
• 极化表面积: 43.6 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: 3.12
• LOG S: -3.89
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2