2-[2-(quinolin-3-yl)pyridin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

• ChemBase编号: 5976
• 分子式: C21H16N4O
• 平均质量: 340.37794
• 单一同位素质量: 340.13241115
• SMILES: c1c2ccccc2ncc1c1cc(ccn1)c1cc2C(=O)NCCc2[nH]1
• Canonical SMILES: O=C1NCCc2c1cc([nH]2)c1ccnc(c1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)
• InChIKey: OWFLADWRSCINST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(quinolin-3-yl)pyridin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
• IUPAC传统名: 2-[2-(quinolin-3-yl)pyridin-4-yl]-1H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
• 别名: 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE

登记号

• PubChem SID: 99444829; 160969401
• PubChem CID: 10389239

理论计算性质

JChem

• Acid pKa: 11.952985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3749003
• LogD (pH = 7.4): 2.3985977
• Log P: 2.3989189
• 摩尔折射率: 99.6317 cm^3
• 极化性: 41.571804 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.1
• LOG S: -4.63
• 溶解度: 7.92e-03 g/l

详细说明

DrugBank - DB08358

Drug information: experimental