4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 421500
• 分子式: C15H16N8O
• 平均质量: 324.34054
• 单一同位素质量: 324.14470717
• SMILES: c1(c2c(nc(n1)N)[nH]nc2)c1c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2c(n1)[nH]cc2)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C15H16N8O/c1-24-5-4-17-11-6-9(8-2-3-18-13(8)20-11)12-10-7-19-23-14(10)22-15(16)21-12/h2-3,6-7H,4-5H2,1H3,(H2,17,18,20)(H3,16,19,21,22,23)
• InChIKey: VRZMCLFBMPLQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC传统名: 4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• 别名: 4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine

理论计算性质

JChem

• Acid pKa: 9.283825
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.811448
• LogD (pH = 7.4): 0.880946
• Log P: 0.89200693
• 摩尔折射率: 92.5336 cm^3
• 极化性: 35.28435 Å^3
• 极化表面积: 130.42 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: 5
• 质子供体: 4
• Log P: -0.06
• LOG S: -3.93
• 极化表面积: 130.42 Å^2
• 可自由旋转的化学键: 5