2-(3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)propanoic acid

• ChemBase编号: 324572
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(OC(C(=O)O)C)ccc1)NCCOC
• Canonical SMILES: COCCNc1cc(c2cccc(c2)OC(C(=O)O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H21N3O4/c1-12(19(23)24)26-14-5-3-4-13(10-14)16-11-17(20-8-9-25-2)22-18-15(16)6-7-21-18/h3-7,10-12H,8-9H2,1-2H3,(H,23,24)(H2,20,21,22)
• InChIKey: BWQZCXMEJWFYDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)propanoic acid
• IUPAC传统名: 2-(3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)propanoic acid
• 别名: 2-(3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8333218
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0107777
• LogD (pH = 7.4): -0.14803079
• Log P: 1.0865482
• 摩尔折射率: 98.6689 cm^3
• 极化性: 38.980854 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.21
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 8