1-[2-(2-ethylpyrimidin-5-yl)-7,8-dimethylquinoline-4-carbonyl]piperidine-4-carbonitrile

• ChemBase编号: 323520
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(C(=O)N2CCC(C#N)CC2)c2c(nc(c1)c1cnc(nc1)CC)c(c(cc2)C)C
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)CC
• InChI: InChI=1S/C24H25N5O/c1-4-22-26-13-18(14-27-22)21-11-20(19-6-5-15(2)16(3)23(19)28-21)24(30)29-9-7-17(12-25)8-10-29/h5-6,11,13-14,17H,4,7-10H2,1-3H3
• InChIKey: MSURJBFBTXZCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-ethylpyrimidin-5-yl)-7,8-dimethylquinoline-4-carbonyl]piperidine-4-carbonitrile
• IUPAC传统名: 1-[2-(2-ethylpyrimidin-5-yl)-7,8-dimethylquinoline-4-carbonyl]piperidine-4-carbonitrile
• 别名: 1-{[2-(2-ethylpyrimidin-5-yl)-7,8-dimethylquinolin-4-yl]carbonyl}piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.692536
• LogD (pH = 7.4): 3.6926866
• Log P: 3.6926885
• 摩尔折射率: 116.9745 cm^3
• 极化性: 46.27183 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.15
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3