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

• ChemBase编号: 435850
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C2)Cc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: CNC(=O)c1cc2c(s1)CCN(C2)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H18FN3O2S/c1-21-19(25)17-7-11-9-23(6-5-16(11)26-17)10-12-8-15(24)13-3-2-4-14(20)18(13)22-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,21,25)(H,22,24)
• InChIKey: POESYFOYNAXYIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6673193
• LogD (pH = 7.4): 2.8721757
• Log P: 2.8769045
• 摩尔折射率: 98.8788 cm^3
• 极化性: 38.23296 Å^3
• 极化表面积: 65.46 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: 2.32
• LOG S: -3.89
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3