4-{4-[1-(methylamino)propyl]phenyl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 447159
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(cc1)C(NC)CC)NCc1cnccc1
• Canonical SMILES: CCC(c1ccc(cc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)NC
• InChI: InChI=1S/C23H25N5/c1-3-21(24-2)18-8-6-17(7-9-18)20-13-22(28-23-19(20)10-12-26-23)27-15-16-5-4-11-25-14-16/h4-14,21,24H,3,15H2,1-2H3,(H2,26,27,28)
• InChIKey: AFFJLOCPPKVNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(methylamino)propyl]phenyl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-{4-[1-(methylamino)propyl]phenyl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-{4-[1-(methylamino)propyl]phenyl}-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.047896
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.019095454
• LogD (pH = 7.4): 1.5403494
• Log P: 3.9405055
• 摩尔折射率: 115.2302 cm^3
• 极化性: 45.60135 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.42
• LOG S: -2.52
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7