4-{3H-imidazo[4,5-b]pyridin-5-yl}-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 554091
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c12nc(cc(c1cc[nH]2)c1nc2[nH]cnc2cc1)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc3c(n2)[nH]cn3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H16N6O/c1-23-7-6-17-14-8-11(10-4-5-18-15(10)22-14)12-2-3-13-16(21-12)20-9-19-13/h2-5,8-9H,6-7H2,1H3,(H2,17,18,22)(H,19,20,21)
• InChIKey: CRRXYWFVPARNFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.863379
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.547111
• LogD (pH = 7.4): 1.7086086
• Log P: 1.711181
• 摩尔折射率: 87.9614 cm^3
• 极化性: 35.058025 Å^3
• 极化表面积: 91.51 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: 3
• Log P: 0.94
• LOG S: -3.36
• 极化表面积: 91.51 Å^2
• 可自由旋转的化学键: 5