2-(2-aminopyrimidin-5-yl)-N-cycloheptyl-7-fluoroquinoline-4-carboxamide

• ChemBase编号: 636110
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(C(=O)NC2CCCCCC2)c2c(nc(c1)c1cnc(nc1)N)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NC1CCCCCC1)c1cnc(nc1)N
• InChI: InChI=1S/C21H22FN5O/c22-14-7-8-16-17(20(28)26-15-5-3-1-2-4-6-15)10-18(27-19(16)9-14)13-11-24-21(23)25-12-13/h7-12,15H,1-6H2,(H,26,28)(H2,23,24,25)
• InChIKey: HALKYICIEOOYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N-cycloheptyl-7-fluoroquinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N-cycloheptyl-7-fluoroquinoline-4-carboxamide
• 别名: 2-(2-amino-5-pyrimidinyl)-N-cycloheptyl-7-fluoro-4-quinolinecarboxamide

理论计算性质

JChem

• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.230825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5504756
• LogD (pH = 7.4): 3.5511744
• Log P: 3.5511835
• 摩尔折射率: 105.8609 cm^3
• 极化性: 41.892536 Å^3

Provided by Chembridge

• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -5.39