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

• ChemBase编号: 712687
• 分子式: C20H16F3N5
• 平均质量: 383.3697496
• 单一同位素质量: 383.1357802
• SMILES: c12nc(cc(c3nc(cc(C(F)(F)F)c3)C)c1cc[nH]2)NCc1ccncc1
• Canonical SMILES: Cc1cc(cc(n1)c1cc(NCc2ccncc2)nc2c1cc[nH]2)C(F)(F)F
• InChI: InChI=1S/C20H16F3N5/c1-12-8-14(20(21,22)23)9-17(27-12)16-10-18(28-19-15(16)4-7-25-19)26-11-13-2-5-24-6-3-13/h2-10H,11H2,1H3,(H2,25,26,28)
• InChIKey: WVYXGLWDMYDYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.840422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3293233
• LogD (pH = 7.4): 3.6159928
• Log P: 3.6204557
• 摩尔折射率: 101.0757 cm^3
• 极化性: 38.384655 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.54
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4