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

• ChemBase编号: 641509
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: n1c(N2CCC(n3cncc3)(C(=O)O)CC2)cc(nc1N)NC
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C14H19N7O2/c1-16-10-8-11(19-13(15)18-10)20-5-2-14(3-6-20,12(22)23)21-7-4-17-9-21/h4,7-9H,2-3,5-6H2,1H3,(H,22,23)(H3,15,16,18,19)
• InChIKey: ZTZQYUYIRYZBCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.2694259
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.946954
• LogD (pH = 7.4): -1.3882679
• Log P: -1.258596
• 摩尔折射率: 88.115 cm^3
• 极化性: 31.12568 Å^3
• 极化表面积: 122.19 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: 3
• Log P: 1.17
• LOG S: -2.12
• 极化表面积: 122.19 Å^2
• 可自由旋转的化学键: 4