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

• ChemBase编号: 618234
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c(N2CCN(Cc3[nH]c4c(c3C)cc(cc4)C)CC2)ncc(c1N)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C20H26N6/c1-13-4-5-17-16(10-13)15(3)18(23-17)12-25-6-8-26(9-7-25)20-22-11-14(2)19(21)24-20/h4-5,10-11,23H,6-9,12H2,1-3H3,(H2,21,22,24)
• InChIKey: NNHZOYIIFAIDKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.997414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3962038
• LogD (pH = 7.4): 3.4002023
• Log P: 3.7327168
• 摩尔折射率: 108.8611 cm^3
• 极化性: 40.928932 Å^3
• 极化表面积: 74.07 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: 2
• Log P: 2.98
• LOG S: -3.29
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 3