2-[4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 687098
• 分子式: C17H18F3N5O2
• 平均质量: 381.3523296
• 单一同位素质量: 381.1412595
• SMILES: c1(C(=O)N2CCN(c3nc(C(F)(F)F)cc(n3)C)CC2)c(C2CC2)ocn1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C17H18F3N5O2/c1-10-8-12(17(18,19)20)23-16(22-10)25-6-4-24(5-7-25)15(26)13-14(11-2-3-11)27-9-21-13/h8-9,11H,2-7H2,1H3
• InChIKey: XCABRLGIOBRIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-{4-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-1-piperazinyl}-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.108452
• LogD (pH = 7.4): 2.1108642
• Log P: 2.110895
• 摩尔折射率: 90.9624 cm^3
• 极化性: 32.573696 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.23
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4