7-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase编号: 851078
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c(c(ncn1)C)C)N1CCN(Cc2c3[nH]ccc3ccc2)CC1
• Canonical SMILES: Cc1ncnc(c1C)N1CCN(CC1)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C19H23N5/c1-14-15(2)21-13-22-19(14)24-10-8-23(9-11-24)12-17-5-3-4-16-6-7-20-18(16)17/h3-7,13,20H,8-12H2,1-2H3
• InChIKey: ACIZREBHTLCTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indole
• IUPAC传统名: 7-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indole
• 别名: 7-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indole

理论计算性质

Provided by Chembridge

• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.59

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.126268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32503211
• LogD (pH = 7.4): 2.346797
• Log P: 3.067383
• 摩尔折射率: 98.8463 cm^3
• 极化性: 38.04095 Å^3
• 极化表面积: 48.05 Å^2