1-(3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 662540
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(c2c3c(nc(c2)NCCOC)[nH]cc3)c(scc1)C(=O)C
• Canonical SMILES: COCCNc1cc(c2ccsc2C(=O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H17N3O2S/c1-10(20)15-11(4-8-22-15)13-9-14(17-6-7-21-2)19-16-12(13)3-5-18-16/h3-5,8-9H,6-7H2,1-2H3,(H2,17,18,19)
• InChIKey: CGYVOOWIRVPDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)ethanone
• 别名: 1-(3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.590074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.060377
• LogD (pH = 7.4): 2.3542721
• Log P: 2.3598118
• 摩尔折射率: 88.9199 cm^3
• 极化性: 34.68084 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.81
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6