2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 668285
• 分子式: C16H25FN6O
• 平均质量: 336.4077032
• 单一同位素质量: 336.20738767
• SMILES: n1c(N2CCN(CC(=O)N3CCCCC3)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C16H25FN6O/c1-18-15-13(17)11-19-16(20-15)23-9-7-21(8-10-23)12-14(24)22-5-3-2-4-6-22/h11H,2-10,12H2,1H3,(H,18,19,20)
• InChIKey: BLJHHMITIJKIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: 5-fluoro-N-methyl-2-{4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.691605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19510679
• LogD (pH = 7.4): 0.84390515
• Log P: 0.86238146
• 摩尔折射率: 93.7129 cm^3
• 极化性: 33.918488 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.4
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4