4-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase编号: 319855
• 分子式: C15H17FN6O
• 平均质量: 316.3334832
• 单一同位素质量: 316.14478741
• SMILES: c1(N2CC(C(=O)Nc3cnc(cc3)C)NCC2)ncc(cn1)F
• Canonical SMILES: O=C(C1NCCN(C1)c1ncc(cn1)F)Nc1ccc(nc1)C
• InChI: InChI=1S/C15H17FN6O/c1-10-2-3-12(8-18-10)21-14(23)13-9-22(5-4-17-13)15-19-6-11(16)7-20-15/h2-3,6-8,13,17H,4-5,9H2,1H3,(H,21,23)
• InChIKey: FCSJIJXJGLROHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC传统名: 4-(5-fluoropyrimidin-2-yl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• 别名: 4-(5-fluoro-2-pyrimidinyl)-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.310131
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3112026
• LogD (pH = 7.4): 0.2686536
• Log P: 0.48127815
• 摩尔折射率: 84.6105 cm^3
• 极化性: 31.073563 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.94
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3