1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 769587
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1c(cc(nc1N)N1CCC(n2cncc2)(C(=O)O)CC1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H23N7O2/c18-16-20-13(22-6-1-2-7-22)11-14(21-16)23-8-3-17(4-9-23,15(25)26)24-10-5-19-12-24/h5,10-12H,1-4,6-9H2,(H,25,26)(H2,18,20,21)
• InChIKey: BGEMQPZVKXGJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.09397657
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.7838011
• LogD (pH = 7.4): -0.31206125
• Log P: -0.1464011
• 摩尔折射率: 99.8908 cm^3
• 极化性: 35.89879 Å^3
• 极化表面积: 113.4 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: 0.79
• LOG S: -2.09
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 4