4-(propan-2-yl)-6-[3-(pyridin-4-yl)azetidin-1-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 577001
• 分子式: C16H17F3N4
• 平均质量: 322.3281896
• 单一同位素质量: 322.14053122
• SMILES: c1(nc(nc(c1)C(C)C)C(F)(F)F)N1CC(C1)c1ccncc1
• Canonical SMILES: CC(c1cc(nc(n1)C(F)(F)F)N1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C16H17F3N4/c1-10(2)13-7-14(22-15(21-13)16(17,18)19)23-8-12(9-23)11-3-5-20-6-4-11/h3-7,10,12H,8-9H2,1-2H3
• InChIKey: VQUUFSPQNDVOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-6-[3-(pyridin-4-yl)azetidin-1-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-isopropyl-6-[3-(pyridin-4-yl)azetidin-1-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 4-isopropyl-6-[3-(4-pyridinyl)-1-azetidinyl]-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9511697
• LogD (pH = 7.4): 4.1358767
• Log P: 4.1390033
• 摩尔折射率: 82.1428 cm^3
• 极化性: 29.622662 Å^3
• 极化表面积: 41.91 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: 1.74
• LOG S: -1.74
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4