5-chloro-2-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-3-methyl-1H-indole

• ChemBase编号: 774034
• 分子式: C20H24ClN5
• 平均质量: 369.89106
• 单一同位素质量: 369.17202347
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CCN(c2c(c(ncn2)C)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C20H24ClN5/c1-13-15(3)22-12-23-20(13)26-8-6-25(7-9-26)11-19-14(2)17-10-16(21)4-5-18(17)24-19/h4-5,10,12,24H,6-9,11H2,1-3H3
• InChIKey: GCTFNINGYVGJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-3-methyl-1H-indole
• IUPAC传统名: 5-chloro-2-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-3-methyl-1H-indole
• 别名: 5-chloro-2-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.65206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0182862
• LogD (pH = 7.4): 3.8345027
• Log P: 4.1048503
• 摩尔折射率: 108.5698 cm^3
• 极化性: 41.634777 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.0
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3