2-methyl-3-(2-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethyl)-1H-indole-5-carbonitrile

• ChemBase编号: 732412
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNc1cc(ncn1)C1CCNCC1)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNc1ncnc(c1)C1CCNCC1)c([nH]2)C
• InChI: InChI=1S/C21H24N6/c1-14-17(18-10-15(12-22)2-3-19(18)27-14)6-9-24-21-11-20(25-13-26-21)16-4-7-23-8-5-16/h2-3,10-11,13,16,23,27H,4-9H2,1H3,(H,24,25,26)
• InChIKey: ITAFAQRESKIWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(2-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethyl)-1H-indole-5-carbonitrile
• IUPAC传统名: 2-methyl-3-(2-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethyl)-1H-indole-5-carbonitrile
• 别名: 2-methyl-3-{2-[(6-piperidin-4-ylpyrimidin-4-yl)amino]ethyl}-1H-indole-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.962685
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.71036094
• LogD (pH = 7.4): 0.048360687
• Log P: 2.519473
• 摩尔折射率: 109.5781 cm^3
• 极化性: 41.61631 Å^3
• 极化表面积: 89.42 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: 4
• 质子供体: 3
• Log P: 3.41
• LOG S: -4.0
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 5