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

• ChemBase编号: 481581
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C16H22N6O2/c1-11-10-13(17-3)20-15(19-11)21-7-4-16(5-8-21,14(23)24)22-9-6-18-12(22)2/h6,9-10H,4-5,7-8H2,1-3H3,(H,23,24)(H,17,19,20)
• InChIKey: MPECZCHESTZSGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.437673
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2576685
• LogD (pH = 7.4): -1.2514381
• Log P: -1.3427328
• 摩尔折射率: 92.1333 cm^3
• 极化性: 33.479507 Å^3
• 极化表面积: 96.17 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: 2.26
• LOG S: -3.14
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4