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

• ChemBase编号: 842794
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(CN2CCOCC2)O)cc1)NC
• Canonical SMILES: CNc1cc(c2ccc(cc2)C(CN2CCOCC2)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H24N4O2/c1-21-19-12-17(16-6-7-22-20(16)23-19)14-2-4-15(5-3-14)18(25)13-24-8-10-26-11-9-24/h2-7,12,18,25H,8-11,13H2,1H3,(H2,21,22,23)
• InChIKey: IDLLPSCJFSTTJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.039207
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.036582097
• LogD (pH = 7.4): 1.8983655
• Log P: 2.0288198
• 摩尔折射率: 104.1634 cm^3
• 极化性: 41.077568 Å^3
• 极化表面积: 73.41 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: 1.98
• LOG S: -2.45
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 5