1-(5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 579262
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(sc(cc1)C(=O)C)c1c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2ccc(s2)C(=O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H17N3O2S/c1-10(20)13-3-4-14(22-13)12-9-15(17-7-8-21-2)19-16-11(12)5-6-18-16/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19)
• InChIKey: CVIGKCWUUGQZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)ethanone
• 别名: 1-(5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.6504545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1932392
• LogD (pH = 7.4): 2.3539991
• Log P: 2.356518
• 摩尔折射率: 88.704 cm^3
• 极化性: 34.68708 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: 1.98
• LOG S: -3.19
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6