1-[7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carbonyl]piperidine-3-carbonitrile

• ChemBase编号: 544299
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N2CC(C#N)CCC2)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1
• InChI: InChI=1S/C22H21N5O/c1-14-5-6-18-19(22(28)27-7-3-4-16(9-23)12-27)8-20(26-21(18)15(14)2)17-10-24-13-25-11-17/h5-6,8,10-11,13,16H,3-4,7,12H2,1-2H3
• InChIKey: GBKKGYSEIXLJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carbonyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carbonyl]piperidine-3-carbonitrile
• 别名: 1-[(7,8-dimethyl-2-pyrimidin-5-ylquinolin-4-yl)carbonyl]piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.852188
• LogD (pH = 7.4): 2.852267
• Log P: 2.852268
• 摩尔折射率: 107.5692 cm^3
• 极化性: 42.66197 Å^3
• 极化表面积: 82.77 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.87
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2