4-methyl-2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 386146
• 分子式: C15H17F3N6
• 平均质量: 338.3308896
• 单一同位素质量: 338.14667923
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6/c1-10-3-4-13(22-21-10)23-5-7-24(8-6-23)14-19-11(2)9-12(20-14)15(16,17)18/h3-4,9H,5-8H2,1-2H3
• InChIKey: XIYYEXRXSVYOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 3-methyl-6-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4636302
• LogD (pH = 7.4): 2.4978082
• Log P: 2.4982593
• 摩尔折射率: 86.4501 cm^3
• 极化性: 29.986477 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.49
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3