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

• ChemBase编号: 865957
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c12nc(cc(c1cc[nH]2)c1ncnc(c1)CC)NCc1cnccc1
• Canonical SMILES: CCc1ncnc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H18N6/c1-2-14-8-17(24-12-23-14)16-9-18(25-19-15(16)5-7-21-19)22-11-13-4-3-6-20-10-13/h3-10,12H,2,11H2,1H3,(H2,21,22,25)
• InChIKey: DPRZFTMFSYYQFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5410326
• LogD (pH = 7.4): 2.7344766
• Log P: 2.7373052
• 摩尔折射率: 98.5501 cm^3
• 极化性: 38.453796 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -1.87
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5