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

• ChemBase编号: 340596
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1c(N2CCC(n3cncc3)(C(=O)O)CC2)cc(nc1N)NC1CC1
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C16H21N7O2/c17-15-20-12(19-11-1-2-11)9-13(21-15)22-6-3-16(4-7-22,14(24)25)23-8-5-18-10-23/h5,8-11H,1-4,6-7H2,(H,24,25)(H3,17,19,20,21)
• InChIKey: FGJNATRGSPHVAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2824202
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.4465457
• LogD (pH = 7.4): -0.91130245
• Log P: -0.7706775
• 摩尔折射率: 95.3262 cm^3
• 极化性: 34.069702 Å^3
• 极化表面积: 122.19 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: 5
• 质子供体: 3
• Log P: 1.53
• LOG S: -2.62
• 极化表面积: 122.19 Å^2
• 可自由旋转的化学键: 5