2-(furan-2-yl)-5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 422741
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(c2c(OC)cccc2)CC(N(Cc2cnc(nc2)c2occc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H24N4O2/c1-16-14-25(18-6-3-4-7-19(18)26-2)10-9-24(16)15-17-12-22-21(23-13-17)20-8-5-11-27-20/h3-8,11-13,16H,9-10,14-15H2,1-2H3
• InChIKey: GFUWPSKGJMAHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}pyrimidine
• 别名: 2-(2-furyl)-5-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6930095
• LogD (pH = 7.4): 3.2002883
• Log P: 3.4236557
• 摩尔折射率: 116.4976 cm^3
• 极化性: 40.793728 Å^3
• 极化表面积: 54.63 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: 2.7
• LOG S: -3.15
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5