6-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 672538
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1(c(cc2c1CN(Cc1nc3c(c(c1)O)cccc3F)CC2)C(=O)N)C
• Canonical SMILES: NC(=O)c1cc2c(n1C)CN(CC2)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H19FN4O2/c1-23-15(19(21)26)7-11-5-6-24(10-16(11)23)9-12-8-17(25)13-3-2-4-14(20)18(13)22-12/h2-4,7-8H,5-6,9-10H2,1H3,(H2,21,26)(H,22,25)
• InChIKey: FOFKOAKQXNJGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.9658575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5451797
• LogD (pH = 7.4): 1.7468115
• Log P: 1.7514701
• 摩尔折射率: 96.6082 cm^3
• 极化性: 37.186806 Å^3
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.55
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3