2-(3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 762254
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(cc(c2c1cccc2)CN1CCN(c2cc(ncn2)CC)CC1)CC(=O)N
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C21H26N6O/c1-2-17-11-21(24-15-23-17)26-9-7-25(8-10-26)12-16-13-27(14-20(22)28)19-6-4-3-5-18(16)19/h3-6,11,13,15H,2,7-10,12,14H2,1H3,(H2,22,28)
• InChIKey: WDDSQOZXMOPSAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.30249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54542106
• LogD (pH = 7.4): 1.4651009
• Log P: 2.1492143
• 摩尔折射率: 111.2355 cm^3
• 极化性: 42.97429 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.44
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6