2-{4-[(1,7-dimethyl-1H-indol-3-yl)methyl]piperazin-1-yl}-5-methylpyrimidin-4-amine

• ChemBase编号: 598717
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c(N2CCN(Cc3cn(c4c3cccc4C)C)CC2)ncc(c1N)C
• Canonical SMILES: Nc1nc(ncc1C)N1CCN(CC1)Cc1cn(c2c1cccc2C)C
• InChI: InChI=1S/C20H26N6/c1-14-5-4-6-17-16(12-24(3)18(14)17)13-25-7-9-26(10-8-25)20-22-11-15(2)19(21)23-20/h4-6,11-12H,7-10,13H2,1-3H3,(H2,21,22,23)
• InChIKey: NRXUQOJBFGUEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,7-dimethyl-1H-indol-3-yl)methyl]piperazin-1-yl}-5-methylpyrimidin-4-amine
• IUPAC传统名: 2-{4-[(1,7-dimethylindol-3-yl)methyl]piperazin-1-yl}-5-methylpyrimidin-4-amine
• 别名: 2-{4-[(1,7-dimethyl-1H-indol-3-yl)methyl]piperazin-1-yl}-5-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69658107
• LogD (pH = 7.4): 2.8572693
• Log P: 3.5229704
• 摩尔折射率: 108.8391 cm^3
• 极化性: 40.9267 Å^3
• 极化表面积: 63.21 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: 2.99
• LOG S: -3.3
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 3