5-fluoro-N,N-dimethyl-2-[4-(pyridin-4-yl)piperazin-1-yl]pyrimidin-4-amine

• ChemBase编号: 774344
• 分子式: C15H19FN6
• 平均质量: 302.3499632
• 单一同位素质量: 302.16552286
• SMILES: n1c(N2CCN(c3ccncc3)CC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C15H19FN6/c1-20(2)14-13(16)11-18-15(19-14)22-9-7-21(8-10-22)12-3-5-17-6-4-12/h3-6,11H,7-10H2,1-2H3
• InChIKey: PGFVRBWOTSWDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-[4-(pyridin-4-yl)piperazin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-[4-(pyridin-4-yl)piperazin-1-yl]pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.088951
• LogD (pH = 7.4): 1.3657799
• Log P: 2.202336
• 摩尔折射率: 86.4471 cm^3
• 极化性: 30.662436 Å^3
• 极化表面积: 48.39 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.01
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3