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

• ChemBase编号: 773785
• 分子式: C17H13FN6
• 平均质量: 320.3237232
• 单一同位素质量: 320.11857267
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(cn1)F)NCc1ncccc1
• Canonical SMILES: Fc1cnc(nc1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H13FN6/c18-11-8-22-16(23-9-11)14-7-15(24-17-13(14)4-6-20-17)21-10-12-3-1-2-5-19-12/h1-9H,10H2,(H2,20,21,24)
• InChIKey: RPTMGXNBBQTJBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.628872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5910587
• LogD (pH = 7.4): 2.618183
• Log P: 2.6185372
• 摩尔折射率: 99.6728 cm^3
• 极化性: 33.79119 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.04
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4