N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 643022
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CN1CCN(c2ncccn2)CC1)C)C
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H26N6O/c1-15-16(2)25-19-5-4-17(12-18(15)19)13-24-20(28)14-26-8-10-27(11-9-26)21-22-6-3-7-23-21/h3-7,12,25H,8-11,13-14H2,1-2H3,(H,24,28)
• InChIKey: OUJGZSUSUNAIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.217015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6248933
• LogD (pH = 7.4): 2.1033456
• Log P: 2.1146195
• 摩尔折射率: 111.8405 cm^3
• 极化性: 42.89909 Å^3
• 极化表面积: 77.15 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: 3.05
• LOG S: -4.56
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5