1-methyl-4-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperazine-2-carboxylic acid

• ChemBase编号: 509427
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-22-10-11-23(13-16(22)18(25)26)12-15-17(14-6-3-2-4-7-14)21-19-20-8-5-9-24(15)19/h2-9,16H,10-13H2,1H3,(H,25,26)
• InChIKey: VJTICPXWJOHTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.48180687
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4913695
• LogD (pH = 7.4): -1.5013292
• Log P: -1.489649
• 摩尔折射率: 99.854 cm^3
• 极化性: 39.08099 Å^3
• 极化表面积: 73.97 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: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -4.42
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4