4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N,N,5,6-tetramethylpyrimidin-2-amine

• ChemBase编号: 470575
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(nc(nc(c1C)C)N(C)C)c1c2c(nc(c1)N)[nH]cc2
• Canonical SMILES: Nc1cc(c2nc(nc(c2C)C)N(C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H18N6/c1-8-9(2)18-15(21(3)4)20-13(8)11-7-12(16)19-14-10(11)5-6-17-14/h5-7H,1-4H3,(H3,16,17,19)
• InChIKey: NKHINUWGSIWFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N,N,5,6-tetramethylpyrimidin-2-amine
• IUPAC传统名: 4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N,N,5,6-tetramethylpyrimidin-2-amine
• 别名: 4-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.842243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.316376
• LogD (pH = 7.4): 2.525092
• Log P: 2.5285158
• 摩尔折射率: 85.3899 cm^3
• 极化性: 32.64336 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.8
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2