N-ethyl-5-[7-fluoro-4-(piperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine

• ChemBase编号: 582110
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(C(=O)N2CCCCC2)c2c(nc(c1)c1cnc(nc1)NCC)cc(cc2)F
• Canonical SMILES: CCNc1ncc(cn1)c1nc2cc(F)ccc2c(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H22FN5O/c1-2-23-21-24-12-14(13-25-21)18-11-17(20(28)27-8-4-3-5-9-27)16-7-6-15(22)10-19(16)26-18/h6-7,10-13H,2-5,8-9H2,1H3,(H,23,24,25)
• InChIKey: UBHHDZQDFHNNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[7-fluoro-4-(piperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[7-fluoro-4-(piperidine-1-carbonyl)quinolin-2-yl]pyrimidin-2-amine
• 别名: N-ethyl-5-[7-fluoro-4-(piperidin-1-ylcarbonyl)quinolin-2-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.733885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0394385
• LogD (pH = 7.4): 3.0398927
• Log P: 3.0398984
• 摩尔折射率: 107.5264 cm^3
• 极化性: 41.89215 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.8
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4