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

• ChemBase编号: 398567
• 分子式: C17H18F3N5
• 平均质量: 349.3535296
• 单一同位素质量: 349.15143026
• SMILES: c1(c2c(C(F)(F)F)cccn2)c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2ncccc2C(F)(F)F)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C17H18F3N5/c1-25(2)9-8-21-14-10-12(11-5-7-23-16(11)24-14)15-13(17(18,19)20)4-3-6-22-15/h3-7,10H,8-9H2,1-2H3,(H2,21,23,24)
• InChIKey: KYDIZFIZYGJIRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.831048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.095096916
• LogD (pH = 7.4): 1.5929276
• Log P: 3.0009294
• 摩尔折射率: 92.0476 cm^3
• 极化性: 34.99061 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.37
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5