4-cyclopropyl-6-[3-fluoro-5-(propan-2-yloxy)phenyl]pyrimidine

• ChemBase编号: 739793
• 分子式: C16H17FN2O
• 平均质量: 272.3173832
• 单一同位素质量: 272.13249139
• SMILES: C1(c2cc(c3cc(cc(c3)F)OC(C)C)ncn2)CC1
• Canonical SMILES: CC(Oc1cc(F)cc(c1)c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C16H17FN2O/c1-10(2)20-14-6-12(5-13(17)7-14)16-8-15(11-3-4-11)18-9-19-16/h5-11H,3-4H2,1-2H3
• InChIKey: PZJLKXCWTOBCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-[3-fluoro-5-(propan-2-yloxy)phenyl]pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-(3-fluoro-5-isopropoxyphenyl)pyrimidine
• 别名: 4-cyclopropyl-6-(3-fluoro-5-isopropoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.752181
• LogD (pH = 7.4): 3.7523885
• Log P: 3.752391
• 摩尔折射率: 75.3242 cm^3
• 极化性: 30.054466 Å^3
• 极化表面积: 35.01 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: 3.34
• LOG S: -4.04
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 4