2-(2-ethoxypyridin-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 762923
• 分子式: C14H14F3N3O
• 平均质量: 297.2756696
• 单一同位素质量: 297.10889674
• SMILES: c1(c2c(nccc2)OCC)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CCOc1ncccc1c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H14F3N3O/c1-2-21-13-11(4-3-8-19-13)12-18-9-6-10(20-12)5-7-14(15,16)17/h3-4,6,8-9H,2,5,7H2,1H3
• InChIKey: RLTKTFIEQKVTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxypyridin-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-(2-ethoxypyridin-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-(2-ethoxypyridin-3-yl)-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): 3.3103423
• LogD (pH = 7.4): 3.31047
• Log P: 3.3104718
• 摩尔折射率: 82.1045 cm^3
• 极化性: 26.988295 Å^3
• 极化表面积: 47.9 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: 3.22
• LOG S: -4.12
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 5