4-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 461908
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1c(cc(nc1N)c1cc(cc(c1)F)OCC(C)C)N1CCOCC1
• Canonical SMILES: CC(COc1cc(F)cc(c1)c1nc(N)nc(c1)N1CCOCC1)C
• InChI: InChI=1S/C18H23FN4O2/c1-12(2)11-25-15-8-13(7-14(19)9-15)16-10-17(22-18(20)21-16)23-3-5-24-6-4-23/h7-10,12H,3-6,11H2,1-2H3,(H2,20,21,22)
• InChIKey: OYOFCHPOSFJBKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-(3-fluoro-5-isobutoxyphenyl)-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.71486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5648472
• LogD (pH = 7.4): 3.5817847
• Log P: 3.646006
• 摩尔折射率: 96.3733 cm^3
• 极化性: 36.792515 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.18
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 5