4-methyl-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 508316
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C15H16F3N5O/c1-10-9-12(15(16,17)18)21-14(20-10)23-7-5-22(6-8-23)13(24)11-3-2-4-19-11/h2-4,9,19H,5-8H2,1H3
• InChIKey: LFQIZBXTBQENMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 13.757103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1572647
• LogD (pH = 7.4): 2.1596768
• Log P: 2.159708
• 摩尔折射率: 82.9182 cm^3
• 极化性: 29.467226 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.25
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3