2-[(2-amino-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 369187
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c12c(ccn1C)c(c1nc(nc(c1)NCCO)N)ccn2
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H16N6O/c1-20-6-3-10-9(2-4-17-13(10)20)11-8-12(16-5-7-21)19-14(15)18-11/h2-4,6,8,21H,5,7H2,1H3,(H3,15,16,18,19)
• InChIKey: KCIWCFIGTNPWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(2-amino-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-{[2-amino-6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-pyrimidinyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.555604
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.35447165
• LogD (pH = 7.4): 0.70785433
• Log P: 0.78203255
• 摩尔折射率: 82.7114 cm^3
• 极化性: 31.477722 Å^3
• 极化表面积: 101.88 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: 3
• Log P: 1.89
• LOG S: -2.89
• 极化表面积: 101.88 Å^2
• 可自由旋转的化学键: 4