5-fluoro-N4,N4-dimethyl-N2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 383807
• 分子式: C16H21FN4O3
• 平均质量: 336.3613432
• 单一同位素质量: 336.15976877
• SMILES: n1c(c(cnc1NCc1cc(c(c(c1)OC)OC)OC)F)N(C)C
• Canonical SMILES: COc1cc(CNc2ncc(c(n2)N(C)C)F)cc(c1OC)OC
• InChI: InChI=1S/C16H21FN4O3/c1-21(2)15-11(17)9-19-16(20-15)18-8-10-6-12(22-3)14(24-5)13(7-10)23-4/h6-7,9H,8H2,1-5H3,(H,18,19,20)
• InChIKey: OFWRGEMDUAJOKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Log P: 2.2979622
• 摩尔折射率: 91.8228 cm^3
• 极化性: 33.2274 Å^3
• 极化表面积: 68.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.082691
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1184638
• LogD (pH = 7.4): 2.295123

Provided by Chembridge

• Log P: 1.9
• LOG S: -3.12
• 极化表面积: 68.74 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1