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

• ChemBase编号: 719014
• 分子式: C14H17FN6O2
• 平均质量: 320.3221832
• 单一同位素质量: 320.13970203
• SMILES: n1c(N2CCC(n3cncc3)(C(=O)O)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C14H17FN6O2/c1-16-11-10(15)8-18-13(19-11)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)(H,16,18,19)
• InChIKey: VOEVWVRWAYCMGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.217312
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.33330983
• LogD (pH = 7.4): -0.88856447
• Log P: -0.27881736
• 摩尔折射率: 83.3175 cm^3
• 极化性: 29.73843 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: 2.11
• LOG S: -2.94
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4