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

• ChemBase编号: 633202
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNc1cc(ncn1)C1CCN(CC1)C)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNc1ncnc(c1)C1CCN(CC1)C)c([nH]2)C
• InChI: InChI=1S/C22H26N6/c1-15-18(19-11-16(13-23)3-4-20(19)27-15)5-8-24-22-12-21(25-14-26-22)17-6-9-28(2)10-7-17/h3-4,11-12,14,17,27H,5-10H2,1-2H3,(H,24,25,26)
• InChIKey: QWJYUGXMIIFLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(2-{[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]amino}ethyl)-1H-indole-5-carbonitrile
• IUPAC传统名: 2-methyl-3-(2-{[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]amino}ethyl)-1H-indole-5-carbonitrile
• 别名: 2-methyl-3-(2-{[6-(1-methylpiperidin-4-yl)pyrimidin-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: 2
• LogD (pH = 5.5): -0.06472779
• LogD (pH = 7.4): 1.7031877
• Log P: 2.902521
• 摩尔折射率: 114.8728 cm^3
• 极化性: 43.46164 Å^3
• 极化表面积: 80.63 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: 2
• Log P: 3.5
• LOG S: -4.18
• 极化表面积: 80.63 Å^2
• 可自由旋转的化学键: 5