2-(2-butylpyrimidin-5-yl)-4-(4-methylpiperazine-1-carbonyl)quinoline

• ChemBase编号: 826967
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N2CCN(CC2)C)cc(nc2c1cccc2)c1cnc(nc1)CCCC
• Canonical SMILES: CCCCc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H27N5O/c1-3-4-9-22-24-15-17(16-25-22)21-14-19(18-7-5-6-8-20(18)26-21)23(29)28-12-10-27(2)11-13-28/h5-8,14-16H,3-4,9-13H2,1-2H3
• InChIKey: JJZANVPEWIOLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butylpyrimidin-5-yl)-4-(4-methylpiperazine-1-carbonyl)quinoline
• IUPAC传统名: 2-(2-butylpyrimidin-5-yl)-4-(4-methylpiperazine-1-carbonyl)quinoline
• 别名: 2-(2-butylpyrimidin-5-yl)-4-[(4-methylpiperazin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8739078
• LogD (pH = 7.4): 3.1915565
• Log P: 3.3186426
• 摩尔折射率: 114.783 cm^3
• 极化性: 46.299576 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.87
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5