1-{2-[2-(ethylamino)pyrimidin-5-yl]-6-fluoroquinoline-4-carbonyl}piperidine-3-carbonitrile

• ChemBase编号: 794640
• 分子式: C22H21FN6O
• 平均质量: 404.4401432
• 单一同位素质量: 404.17608754
• SMILES: c1(C(=O)N2CC(C#N)CCC2)c2c(nc(c1)c1cnc(nc1)NCC)ccc(c2)F
• Canonical SMILES: CCNc1ncc(cn1)c1nc2ccc(cc2c(c1)C(=O)N1CCCC(C1)C#N)F
• InChI: InChI=1S/C22H21FN6O/c1-2-25-22-26-11-15(12-27-22)20-9-18(17-8-16(23)5-6-19(17)28-20)21(30)29-7-3-4-14(10-24)13-29/h5-6,8-9,11-12,14H,2-4,7,13H2,1H3,(H,25,26,27)
• InChIKey: JIEXUWGYSOUQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(ethylamino)pyrimidin-5-yl]-6-fluoroquinoline-4-carbonyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{2-[2-(ethylamino)pyrimidin-5-yl]-6-fluoroquinoline-4-carbonyl}piperidine-3-carbonitrile
• 别名: 1-({2-[2-(ethylamino)pyrimidin-5-yl]-6-fluoroquinolin-4-yl}carbonyl)piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.742395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.476046
• LogD (pH = 7.4): 2.4764936
• Log P: 2.4764993
• 摩尔折射率: 112.5916 cm^3
• 极化性: 43.574844 Å^3
• 极化表面积: 94.8 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.58
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 4