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

• ChemBase编号: 512373
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: c1(c2c3c(nc(c2)NCCOC)[nH]cc3)cc(sc1)C(=O)O
• Canonical SMILES: COCCNc1cc(c2csc(c2)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H15N3O3S/c1-21-5-4-16-13-7-11(10-2-3-17-14(10)18-13)9-6-12(15(19)20)22-8-9/h2-3,6-8H,4-5H2,1H3,(H,19,20)(H2,16,17,18)
• InChIKey: RDJNLASZKMIVAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2428365
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.57290447
• LogD (pH = 7.4): -0.63533115
• Log P: 0.67449826
• 摩尔折射率: 85.7733 cm^3
• 极化性: 33.281055 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 2.34
• LOG S: -3.51
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6