2-(methoxymethyl)-5-(1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1H-imidazol-2-yl)pyrimidine

• ChemBase编号: 530982
• 分子式: C16H15F3N4O2
• 平均质量: 352.3111096
• 单一同位素质量: 352.1147104
• SMILES: c1(c(C(F)(F)F)oc(c1)C)Cn1c(c2cnc(nc2)COC)ncc1
• Canonical SMILES: COCc1ncc(cn1)c1nccn1Cc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C16H15F3N4O2/c1-10-5-11(14(25-10)16(17,18)19)8-23-4-3-20-15(23)12-6-21-13(9-24-2)22-7-12/h3-7H,8-9H2,1-2H3
• InChIKey: ROFKYGVYCWITFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-(1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1H-imidazol-2-yl)pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-(1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}imidazol-2-yl)pyrimidine
• 别名: 2-(methoxymethyl)-5-(1-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-1H-imidazol-2-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9180748
• LogD (pH = 7.4): 2.2649448
• Log P: 2.272442
• 摩尔折射率: 94.8801 cm^3
• 极化性: 31.171106 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.46
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6