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

• ChemBase编号: 414894
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(C(=O)CC2)cc1)NCc1ncccc1
• Canonical SMILES: O=C1CCc2c1ccc(c2)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H18N4O/c27-20-7-5-14-11-15(4-6-17(14)20)19-12-21(26-22-18(19)8-10-24-22)25-13-16-3-1-2-9-23-16/h1-4,6,8-12H,5,7,13H2,(H2,24,25,26)
• InChIKey: YRQHIZPRNHRCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 5-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2,3-dihydroinden-1-one
• 别名: 5-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}indan-1-one

理论计算性质

JChem

• Acid pKa: 15.008842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.834251
• LogD (pH = 7.4): 3.3731346
• Log P: 3.3878412
• 摩尔折射率: 106.1849 cm^3
• 极化性: 41.49221 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.23
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4