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

• ChemBase编号: 581020
• 分子式: C14H23FN6O2S
• 平均质量: 358.4348232
• 单一同位素质量: 358.15872323
• SMILES: S(=O)(=O)(N1CCN(c2nc(c(cn2)F)N(C)C)CC1)N1CCCC1
• Canonical SMILES: CN(c1nc(ncc1F)N1CCN(CC1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C14H23FN6O2S/c1-18(2)13-12(15)11-16-14(17-13)19-7-9-21(10-8-19)24(22,23)20-5-3-4-6-20/h11H,3-10H2,1-2H3
• InChIKey: YWSWYPSWGHYVEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.51762044
• LogD (pH = 7.4): 0.64598465
• Log P: 0.6479166
• 摩尔折射率: 92.0868 cm^3
• 极化性: 34.41919 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.95
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2