2-[(4-{4-[1-hydroxy-2-(morpholin-4-yl)ethyl]phenyl}-1H-pyrrolo[2,3-b]pyridin-6-yl)amino]ethan-1-ol

• ChemBase编号: 387989
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(CN2CCOCC2)O)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cc2)C(CN2CCOCC2)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C21H26N4O3/c26-10-7-22-20-13-18(17-5-6-23-21(17)24-20)15-1-3-16(4-2-15)19(27)14-25-8-11-28-12-9-25/h1-6,13,19,26-27H,7-12,14H2,(H2,22,23,24)
• InChIKey: XZXLUBDELXXKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{4-[1-hydroxy-2-(morpholin-4-yl)ethyl]phenyl}-1H-pyrrolo[2,3-b]pyridin-6-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(4-{4-[1-hydroxy-2-(morpholin-4-yl)ethyl]phenyl}-1H-pyrrolo[2,3-b]pyridin-6-yl)amino]ethanol
• 别名: 1-(4-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-2-morpholin-4-ylethanol

理论计算性质

JChem

• Acid pKa: 14.02689
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.68672395
• LogD (pH = 7.4): 1.2111584
• Log P: 1.3387178
• 摩尔折射率: 110.4557 cm^3
• 极化性: 43.518654 Å^3
• 极化表面积: 93.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.21
• LOG S: -2.01
• 极化表面积: 93.64 Å^2
• 可自由旋转的化学键: 7