5-ethyl-4-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2-methylpyrimidine

• ChemBase编号: 662495
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc(ncc1CC)C)N1CCN(Cc2cnc(nc2)c2occc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C20H24N6O/c1-3-17-13-21-15(2)24-20(17)26-8-6-25(7-9-26)14-16-11-22-19(23-12-16)18-5-4-10-27-18/h4-5,10-13H,3,6-9,14H2,1-2H3
• InChIKey: LMEZVFPTQXQCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2-methylpyrimidine
• IUPAC传统名: 5-ethyl-4-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2-methylpyrimidine
• 别名: 5-ethyl-4-(4-{[2-(2-furyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4716073
• LogD (pH = 7.4): 3.2309246
• Log P: 3.3421361
• 摩尔折射率: 116.86 cm^3
• 极化性: 40.007317 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.69
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5