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

• ChemBase编号: 691843
• 分子式: C14H16F3N7
• 平均质量: 339.3189496
• 单一同位素质量: 339.14192821
• SMILES: c1(nc(n[nH]1)c1c2c(nc(c1)NCCN(C)C)[nH]cc2)C(F)(F)F
• Canonical SMILES: CN(CCNc1cc(c2n[nH]c(n2)C(F)(F)F)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C14H16F3N7/c1-24(2)6-5-18-10-7-9(8-3-4-19-11(8)20-10)12-21-13(23-22-12)14(15,16)17/h3-4,7H,5-6H2,1-2H3,(H2,18,19,20)(H,21,22,23)
• InChIKey: LRYDAAJHKODNNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.7871246
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2688123
• LogD (pH = 7.4): 0.8647134
• Log P: 0.9559015
• 摩尔折射率: 97.1901 cm^3
• 极化性: 31.295383 Å^3
• 极化表面积: 85.52 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: 3
• Log P: 2.27
• LOG S: -2.6
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 5