1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 718471
• 分子式: C15H19FN6O2
• 平均质量: 334.3487632
• 单一同位素质量: 334.1553521
• SMILES: n1c(N2CCC(n3c(ncc3)C)(C(=O)O)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C15H19FN6O2/c1-10-18-5-8-22(10)15(13(23)24)3-6-21(7-4-15)14-19-9-11(16)12(17-2)20-14/h5,8-9H,3-4,6-7H2,1-2H3,(H,23,24)(H,17,19,20)
• InChIKey: SVWFGGOWUFTGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3283374
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6765924
• LogD (pH = 7.4): -0.85903525
• Log P: -0.58894485
• 摩尔折射率: 87.7582 cm^3
• 极化性: 31.485994 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: 2.19
• LOG S: -3.11
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4