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

• ChemBase编号: 753562
• 分子式: C19H16N4OS
• 平均质量: 348.42154
• 单一同位素质量: 348.10448215
• SMILES: c1(c2c3c(nc(c2)NCc2ncccc2)[nH]cc3)c(scc1)C(=O)C
• Canonical SMILES: CC(=O)c1sccc1c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H16N4OS/c1-12(24)18-14(6-9-25-18)16-10-17(23-19-15(16)5-8-21-19)22-11-13-4-2-3-7-20-13/h2-10H,11H2,1H3,(H2,21,22,23)
• InChIKey: XATJFDAOMJOSAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.58962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.709778
• LogD (pH = 7.4): 2.98994
• Log P: 2.99506
• 摩尔折射率: 99.8099 cm^3
• 极化性: 39.010647 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.98
• LOG S: -2.13
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5