3-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 631361
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CCN(c2nc(ncc2CCC)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1coc2c(c1=O)cccc2)C
• InChI: InChI=1S/C22H26N4O2/c1-3-6-17-13-23-16(2)24-22(17)26-11-9-25(10-12-26)14-18-15-28-20-8-5-4-7-19(20)21(18)27/h4-5,7-8,13,15H,3,6,9-12,14H2,1-2H3
• InChIKey: SBLXRVPQCHUPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}chromen-4-one
• 别名: 3-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7270017
• LogD (pH = 7.4): 3.787755
• Log P: 3.8231812
• 摩尔折射率: 111.5407 cm^3
• 极化性: 41.76667 Å^3
• 极化表面积: 58.56 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: 2.9
• LOG S: -3.43
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5