4-(5-fluoropyridin-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 320652
• 分子式: C18H14FN5
• 平均质量: 319.3356632
• 单一同位素质量: 319.12332369
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(cc1)F)NCc1cnccc1
• Canonical SMILES: Fc1ccc(nc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H14FN5/c19-13-3-4-16(22-11-13)15-8-17(24-18-14(15)5-7-21-18)23-10-12-2-1-6-20-9-12/h1-9,11H,10H2,(H2,21,23,24)
• InChIKey: VPKNAZONPOVNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoropyridin-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(5-fluoropyridin-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(5-fluoropyridin-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.841663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.504252
• LogD (pH = 7.4): 2.7501414
• Log P: 2.753939
• 摩尔折射率: 90.7269 cm^3
• 极化性: 35.353893 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -1.78
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4