N-cyclopentyl-2-(2-cyclopropylpyrimidin-5-yl)-6-fluoroquinoline-4-carboxamide

• ChemBase编号: 610031
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1(C(=O)NC2CCCC2)c2c(nc(c1)c1cnc(nc1)C1CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnc(nc1)C1CC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H21FN4O/c23-15-7-8-19-17(9-15)18(22(28)26-16-3-1-2-4-16)10-20(27-19)14-11-24-21(25-12-14)13-5-6-13/h7-13,16H,1-6H2,(H,26,28)
• InChIKey: UEVLADQCSYXFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(2-cyclopropylpyrimidin-5-yl)-6-fluoroquinoline-4-carboxamide
• IUPAC传统名: N-cyclopentyl-2-(2-cyclopropylpyrimidin-5-yl)-6-fluoroquinoline-4-carboxamide
• 别名: N-cyclopentyl-2-(2-cyclopropylpyrimidin-5-yl)-6-fluoroquinoline-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -5.21
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.82

JChem

• 摩尔折射率: 104.0361 cm^3
• 极化性: 41.79457 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.176745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.904658
• LogD (pH = 7.4): 3.9046953
• Log P: 3.9046957