2-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 608211
• 分子式: C16H21F3N6O
• 平均质量: 370.3727496
• 单一同位素质量: 370.17289398
• SMILES: c1(oc(nn1)CC)N1CCN(c2nc(C(F)(F)F)cc(n2)C(C)C)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C16H21F3N6O/c1-4-13-22-23-15(26-13)25-7-5-24(6-8-25)14-20-11(10(2)3)9-12(21-14)16(17,18)19/h9-10H,4-8H2,1-3H3
• InChIKey: VJFBXPYYSCAIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-4-isopropyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-4-isopropyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7015755
• LogD (pH = 7.4): 3.7026725
• Log P: 3.7026865
• 摩尔折射率: 92.5066 cm^3
• 极化性: 32.49062 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -5.07
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5