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

• ChemBase编号: 545673
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(=O)C)cc1)NCc1cnccc1
• Canonical SMILES: CC(=O)c1ccc(nc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H17N5O/c1-13(26)15-4-5-18(23-12-15)17-9-19(25-20-16(17)6-8-22-20)24-11-14-3-2-7-21-10-14/h2-10,12H,11H2,1H3,(H2,22,24,25)
• InChIKey: XKINLMDNIBSPNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.773604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9660159
• LogD (pH = 7.4): 2.1659427
• Log P: 2.1688845
• 摩尔折射率: 100.9133 cm^3
• 极化性: 39.46869 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -1.88
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5