5-fluoro-N,N-dimethyl-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyrimidin-4-amine

• ChemBase编号: 529242
• 分子式: C16H21FN6
• 平均质量: 316.3765432
• 单一同位素质量: 316.18117292
• SMILES: n1c(N2CCN(c3ncccc3C)CC2)ncc(c1N(C)C)F
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C16H21FN6/c1-12-5-4-6-18-14(12)22-7-9-23(10-8-22)16-19-11-13(17)15(20-16)21(2)3/h4-6,11H,7-10H2,1-3H3
• InChIKey: WSQOCAJXGJMHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0206163
• LogD (pH = 7.4): 3.193213
• Log P: 3.310215
• 摩尔折射率: 91.8018 cm^3
• 极化性: 32.425686 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: 3.52
• LOG S: -4.51
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3