N-{4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine

• ChemBase编号: 745011
• 分子式: C19H21F3N6
• 平均质量: 390.4054496
• 单一同位素质量: 390.17797936
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c2c(nc(c1)NC1CCNCC1)[nH]cc2
• Canonical SMILES: Cc1nc(nc(c1C)c1cc(NC2CCNCC2)nc2c1cc[nH]2)C(F)(F)F
• InChI: InChI=1S/C19H21F3N6/c1-10-11(2)25-18(19(20,21)22)28-16(10)14-9-15(26-12-3-6-23-7-4-12)27-17-13(14)5-8-24-17/h5,8-9,12,23H,3-4,6-7H2,1-2H3,(H2,24,26,27)
• InChIKey: JYGHMEVFYLYRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• IUPAC传统名: N-{4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• 别名: 4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-N-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.836899
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.05009432
• LogD (pH = 7.4): 0.89511293
• Log P: 3.4125612
• 摩尔折射率: 102.2997 cm^3
• 极化性: 38.770943 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 2.6
• LOG S: -3.26
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3