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

• ChemBase编号: 665357
• 分子式: C19H16N4OS
• 平均质量: 348.42154
• 单一同位素质量: 348.10448215
• SMILES: c1(sc(cc1)C(=O)C)c1c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: CC(=O)c1ccc(s1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H16N4OS/c1-12(24)16-4-5-17(25-16)15-9-18(23-19-14(15)6-8-21-19)22-11-13-3-2-7-20-10-13/h2-10H,11H2,1H3,(H2,21,22,23)
• InChIKey: CATWGJUDQHTWSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.650063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6820457
• LogD (pH = 7.4): 2.9069002
• Log P: 2.910294
• 摩尔折射率: 100.1162 cm^3
• 极化性: 39.016132 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: 2.43
• LOG S: -2.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5