8-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 768416
• 分子式: C23H23N7O
• 平均质量: 413.47502
• 单一同位素质量: 413.19640839
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CC2)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N2CCN(CC2)c2ncccn2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H23N7O/c1-16-5-3-6-18-19(13-20(27-21(16)18)17-14-26-28(2)15-17)22(31)29-9-11-30(12-10-29)23-24-7-4-8-25-23/h3-8,13-15H,9-12H2,1-2H3
• InChIKey: UOOTWVHAVBCJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 8-methyl-2-(1-methylpyrazol-4-yl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoline
• 别名: 8-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8945754
• LogD (pH = 7.4): 2.8967378
• Log P: 2.8967655
• 摩尔折射率: 130.7188 cm^3
• 极化性: 46.661964 Å^3
• 极化表面积: 80.04 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: 1.41
• LOG S: -3.42
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3