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

• ChemBase编号: 375958
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(N2CCOCC2)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cc2)N2CCOCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H22N4O2/c24-10-7-20-18-13-17(16-5-6-21-19(16)22-18)14-1-3-15(4-2-14)23-8-11-25-12-9-23/h1-6,13,24H,7-12H2,(H2,20,21,22)
• InChIKey: WBLXRQRKNIRMHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.938717
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.300676
• LogD (pH = 7.4): 2.0994296
• Log P: 2.1356997
• 摩尔折射率: 100.3791 cm^3
• 极化性: 38.83658 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: 3
• 质子供体: 3
• Log P: 1.57
• LOG S: -3.01
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 5