5-fluoro-N2,N4,N4-trimethyl-N2-[(2-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 366375
• 分子式: C14H18FN5
• 平均质量: 275.3246232
• 单一同位素质量: 275.15462382
• SMILES: n1c(ncc(c1N(C)C)F)N(Cc1cc(ncc1)C)C
• Canonical SMILES: Cc1nccc(c1)CN(c1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C14H18FN5/c1-10-7-11(5-6-16-10)9-20(4)14-17-8-12(15)13(18-14)19(2)3/h5-8H,9H2,1-4H3
• InChIKey: SHZMWGSDIXCQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N2,N4,N4-trimethyl-N2-[(2-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N2,N4,N4-trimethyl-N2-[(2-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~2~,N~4~,N~4~-trimethyl-N~2~-[(2-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7852601
• LogD (pH = 7.4): 2.3092532
• Log P: 2.3199396
• 摩尔折射率: 79.1026 cm^3
• 极化性: 28.317438 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -1.72
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4