2-(2,6-dimethoxy-4-methylphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 666533
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: c1(c2c(cc(cc2OC)C)OC)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: COc1cc(C)cc(c1c1nccc(n1)CCC(F)(F)F)OC
• InChI: InChI=1S/C16H17F3N2O2/c1-10-8-12(22-2)14(13(9-10)23-3)15-20-7-5-11(21-15)4-6-16(17,18)19/h5,7-9H,4,6H2,1-3H3
• InChIKey: PHSFZCPBWRBBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-(2,6-dimethoxy-4-methylphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-(2,6-dimethoxy-4-methylphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8717873
• LogD (pH = 7.4): 3.8718023
• Log P: 3.8718026
• 摩尔折射率: 90.7037 cm^3
• 极化性: 30.300453 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.27
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 5