N2-[3-(3,4-dimethoxyphenyl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 483402
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: n1c(c(cnc1NCCCc1cc(c(cc1)OC)OC)F)N(C)C
• Canonical SMILES: COc1cc(CCCNc2ncc(c(n2)N(C)C)F)ccc1OC
• InChI: InChI=1S/C17H23FN4O2/c1-22(2)16-13(18)11-20-17(21-16)19-9-5-6-12-7-8-14(23-3)15(10-12)24-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,19,20,21)
• InChIKey: VEYXUJLANYZXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[3-(3,4-dimethoxyphenyl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[3-(3,4-dimethoxyphenyl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[3-(3,4-dimethoxyphenyl)propyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.413433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9935813
• LogD (pH = 7.4): 3.1857088
• Log P: 3.1888633
• 摩尔折射率: 94.7156 cm^3
• 极化性: 34.27162 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.32
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 8