7-(4-amino-6-fluoroquinoline-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 769244
• 分子式: C17H15FN6O2
• 平均质量: 354.3384032
• 单一同位素质量: 354.12405197
• SMILES: c1(n2c(nc1)CN(C(=O)c1c(c3c(nc1)ccc(c3)F)N)CC2)C(=O)N
• Canonical SMILES: Fc1ccc2c(c1)c(N)c(cn2)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H15FN6O2/c18-9-1-2-12-10(5-9)15(19)11(6-21-12)17(26)23-3-4-24-13(16(20)25)7-22-14(24)8-23/h1-2,5-7H,3-4,8H2,(H2,19,21)(H2,20,25)
• InChIKey: PNSNVJIJASHSQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-amino-6-fluoroquinoline-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(4-amino-6-fluoroquinoline-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(4-amino-6-fluoroquinolin-3-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75863826
• LogD (pH = 7.4): -0.12597826
• Log P: -0.10536903
• 摩尔折射率: 92.5459 cm^3
• 极化性: 34.676044 Å^3
• 极化表面积: 120.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.17
• 极化表面积: 120.13 Å^2
• 可自由旋转的化学键: 2