4-(propan-2-yl)-6-{1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 640731
• 分子式: C15H13F3N4
• 平均质量: 306.2857296
• 单一同位素质量: 306.1092311
• SMILES: c1(nc(c2c3c([nH]cc3)ncc2)cc(n1)C(C)C)C(F)(F)F
• Canonical SMILES: CC(c1nc(nc(c1)c1ccnc2c1cc[nH]2)C(F)(F)F)C
• InChI: InChI=1S/C15H13F3N4/c1-8(2)11-7-12(22-14(21-11)15(16,17)18)9-3-5-19-13-10(9)4-6-20-13/h3-8H,1-2H3,(H,19,20)
• InChIKey: CVNVUKFRAIGSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-6-{1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-isopropyl-6-{1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(trifluoromethyl)pyrimidine
• 别名: 4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 14.998422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2854767
• LogD (pH = 7.4): 4.2891436
• Log P: 4.289191
• 摩尔折射率: 75.7962 cm^3
• 极化性: 29.553783 Å^3
• 极化表面积: 54.46 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: 3.52
• LOG S: -4.44
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2