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

• ChemBase编号: 401719
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(C(=O)N2CC(C#N)CCC2)c2c(nc(c1)c1cnc(nc1)C)c(c(cc2)C)C
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C
• InChI: InChI=1S/C23H23N5O/c1-14-6-7-19-20(23(29)28-8-4-5-17(10-24)13-28)9-21(27-22(19)15(14)2)18-11-25-16(3)26-12-18/h6-7,9,11-12,17H,4-5,8,13H2,1-3H3
• InChIKey: IYEKHZDTOQEBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]piperidine-3-carbonitrile
• 别名: 1-{[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinolin-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): 3.1894763
• LogD (pH = 7.4): 3.189656
• Log P: 3.1896582
• 摩尔折射率: 112.1936 cm^3
• 极化性: 44.42657 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: 2.48
• LOG S: -4.4
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2