4-({4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)-1H-indole

• ChemBase编号: 674496
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: n1(ncc(c1)C)c1cc(N2CCN(Cc3c4c([nH]cc4)ccc3)CC2)ncn1
• Canonical SMILES: Cc1cnn(c1)c1ncnc(c1)N1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H23N7/c1-16-12-25-28(13-16)21-11-20(23-15-24-21)27-9-7-26(8-10-27)14-17-3-2-4-19-18(17)5-6-22-19/h2-6,11-13,15,22H,7-10,14H2,1H3
• InChIKey: UISKDBRLKOLMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)-1H-indole
• IUPAC传统名: 4-({4-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)-1H-indole
• 别名: 4-({4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.340809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9173165
• LogD (pH = 7.4): 2.72911
• Log P: 3.616289
• 摩尔折射率: 112.93 cm^3
• 极化性: 42.659695 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.34
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4