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

• ChemBase编号: 756150
• 分子式: C18H21F3N6
• 平均质量: 378.3947496
• 单一同位素质量: 378.17797936
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2nc(nc(c2C)C)C(F)(F)F)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H21F3N6/c1-10-11(2)24-17(18(19,20)21)26-15(10)13-9-14(22-7-8-27(3)4)25-16-12(13)5-6-23-16/h5-6,9H,7-8H2,1-4H3,(H2,22,23,25)
• InChIKey: VRGGERUGXSEQDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.835762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6405664
• LogD (pH = 7.4): 2.3774004
• Log P: 3.7872214
• 摩尔折射率: 100.1624 cm^3
• 极化性: 37.654827 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.05
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5