5-fluoro-N4,N4-dimethyl-N2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrimidine-2,4-diamine

• ChemBase编号: 740418
• 分子式: C16H25FN6O
• 平均质量: 336.4077032
• 单一同位素质量: 336.20738767
• SMILES: n1c(c(cnc1NC1CCN(C(=O)N2CCCC2)CC1)F)N(C)C
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)Nc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C16H25FN6O/c1-21(2)14-13(17)11-18-15(20-14)19-12-5-9-23(10-6-12)16(24)22-7-3-4-8-22/h11-12H,3-10H2,1-2H3,(H,18,19,20)
• InChIKey: OSKYBAAPSBHTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.635311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6362759
• LogD (pH = 7.4): 0.8168889
• Log P: 0.81980747
• 摩尔折射率: 93.554 cm^3
• 极化性: 33.54616 Å^3
• 极化表面积: 64.6 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: 1
• Log P: 1.59
• LOG S: -3.3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3