1-[2-(2-methyl-1H-indol-3-yl)acetyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 482211
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(C(CN(c2ncccn2)CC1)C(=O)O)C(=O)Cc1c([nH]c2c1cccc2)C
• Canonical SMILES: O=C(N1CCN(CC1C(=O)O)c1ncccn1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N5O3/c1-13-15(14-5-2-3-6-16(14)23-13)11-18(26)25-10-9-24(12-17(25)19(27)28)20-21-7-4-8-22-20/h2-8,17,23H,9-12H2,1H3,(H,27,28)
• InChIKey: HMSPTOPIRUXHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-1H-indol-3-yl)acetyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-[2-(2-methyl-1H-indol-3-yl)acetyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[(2-methyl-1H-indol-3-yl)acetyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.865963
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.116408326
• LogD (pH = 7.4): -1.5912802
• Log P: 1.2223105
• 摩尔折射率: 104.2062 cm^3
• 极化性: 40.121967 Å^3
• 极化表面积: 102.42 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.87
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4