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

• ChemBase编号: 860074
• 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)C1CNCCC1)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNc1ncnc(c1)C1CCCNC1)c([nH]2)C
• InChI: InChI=1S/C21H24N6/c1-14-17(18-9-15(11-22)4-5-19(18)27-14)6-8-24-21-10-20(25-13-26-21)16-3-2-7-23-12-16/h4-5,9-10,13,16,23,27H,2-3,6-8,12H2,1H3,(H,24,25,26)
• InChIKey: ONANWBHLKXBTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(2-{[6-(piperidin-3-yl)pyrimidin-4-yl]amino}ethyl)-1H-indole-5-carbonitrile
• IUPAC传统名: 2-methyl-3-(2-{[6-(piperidin-3-yl)pyrimidin-4-yl]amino}ethyl)-1H-indole-5-carbonitrile
• 别名: 2-methyl-3-{2-[(6-piperidin-3-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): -0.5339989
• LogD (pH = 7.4): 0.44562164
• Log P: 2.6753805
• 摩尔折射率: 109.4241 cm^3
• 极化性: 41.615925 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: 3.57
• LOG S: -4.13
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 5