4-cyclopropyl-6-[3-(trifluoromethyl)phenyl]pyrimidine

• ChemBase编号: 507287
• 分子式: C14H11F3N2
• 平均质量: 264.2457496
• 单一同位素质量: 264.08743302
• SMILES: C(c1cc(c2cc(C3CC3)ncn2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1ncnc(c1)C1CC1)(F)F
• InChI: InChI=1S/C14H11F3N2/c15-14(16,17)11-3-1-2-10(6-11)13-7-12(9-4-5-9)18-8-19-13/h1-3,6-9H,4-5H2
• InChIKey: ILMIIZCIRORBOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-[3-(trifluoromethyl)phenyl]pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-[3-(trifluoromethyl)phenyl]pyrimidine
• 别名: 4-cyclopropyl-6-[3-(trifluoromethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8715253
• LogD (pH = 7.4): 3.871822
• Log P: 3.871826
• 摩尔折射率: 65.4509 cm^3
• 极化性: 25.164782 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.2
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 3