5-fluoro-N4,N4-dimethyl-N2-{2-[methyl(phenyl)amino]propyl}pyrimidine-2,4-diamine

• ChemBase编号: 629626
• 分子式: C16H22FN5
• 平均质量: 303.3777832
• 单一同位素质量: 303.18592395
• SMILES: n1c(c(cnc1NCC(N(c1ccccc1)C)C)F)N(C)C
• Canonical SMILES: CC(N(c1ccccc1)C)CNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C16H22FN5/c1-12(22(4)13-8-6-5-7-9-13)10-18-16-19-11-14(17)15(20-16)21(2)3/h5-9,11-12H,10H2,1-4H3,(H,18,19,20)
• InChIKey: MMLOGFMQYJCCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-{2-[methyl(phenyl)amino]propyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-{2-[methyl(phenyl)amino]propyl}pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-{2-[methyl(phenyl)amino]propyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.601543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.161712
• LogD (pH = 7.4): 3.369511
• Log P: 3.3728428
• 摩尔折射率: 90.757 cm^3
• 极化性: 32.261364 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.02
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6