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

• ChemBase编号: 555191
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(nc(ncc1CCC)C)N1CCN(Cc2c3c([nH]cc3)ccc2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C21H27N5/c1-3-5-17-14-23-16(2)24-21(17)26-12-10-25(11-13-26)15-18-6-4-7-20-19(18)8-9-22-20/h4,6-9,14,22H,3,5,10-13,15H2,1-2H3
• InChIKey: NBIBZEXXPSDNCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.340809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4582585
• LogD (pH = 7.4): 3.6235223
• Log P: 4.3961687
• 摩尔折射率: 108.0812 cm^3
• 极化性: 41.73357 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.86
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5