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

• ChemBase编号: 864946
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(C(C)C)ccc1)NCc1cnccc1
• Canonical SMILES: CC(c1cccc(n1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C21H21N5/c1-14(2)18-6-3-7-19(25-18)17-11-20(26-21-16(17)8-10-23-21)24-13-15-5-4-9-22-12-15/h3-12,14H,13H2,1-2H3,(H2,23,24,26)
• InChIKey: NPLBHYCLYIAADQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7283747
• LogD (pH = 7.4): 3.9821944
• Log P: 3.9861293
• 摩尔折射率: 104.3034 cm^3
• 极化性: 41.22602 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: 3.24
• LOG S: -3.17
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5