1-(5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,3-benzodiazol-2-yl)ethan-1-ol

• ChemBase编号: 551347
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c([nH]c2c1cc(c1c3c(nc(c1)NCCOC)[nH]cc3)cc2)C(O)C
• Canonical SMILES: COCCNc1cc(c2ccc3c(c2)nc([nH]3)C(O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H21N5O2/c1-11(25)18-22-15-4-3-12(9-16(15)23-18)14-10-17(20-7-8-26-2)24-19-13(14)5-6-21-19/h3-6,9-11,25H,7-8H2,1-2H3,(H,22,23)(H2,20,21,24)
• InChIKey: MPOTVWIGTGWGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,3-benzodiazol-2-yl)ethan-1-ol
• IUPAC传统名: 1-(5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,3-benzodiazol-2-yl)ethanol
• 别名: 1-(5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-benzimidazol-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 11.016723
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.4182955
• LogD (pH = 7.4): 2.0325022
• Log P: 2.050122
• 摩尔折射率: 101.1745 cm^3
• 极化性: 40.924526 Å^3
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.6
• LOG S: -4.24
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 6