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

• ChemBase编号: 472750
• 分子式: C18H14FN5
• 平均质量: 319.3356632
• 单一同位素质量: 319.12332369
• SMILES: c1(c2c(nc(c1)NCc1ccncc1)[nH]cc2)c1c(F)cncc1
• Canonical SMILES: Fc1cnccc1c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H14FN5/c19-16-11-21-7-3-13(16)15-9-17(24-18-14(15)4-8-22-18)23-10-12-1-5-20-6-2-12/h1-9,11H,10H2,(H2,22,23,24)
• InChIKey: KABQOINVGGKVAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.004417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0357876
• LogD (pH = 7.4): 2.3627617
• Log P: 2.3680887
• 摩尔折射率: 91.0989 cm^3
• 极化性: 35.354534 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: 2.35
• LOG S: -2.24
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4