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

• ChemBase编号: 838144
• 分子式: C17H19F3N6
• 平均质量: 364.3681696
• 单一同位素质量: 364.1623293
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(c2cc(C3CC3)ncn2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H19F3N6/c1-11-8-14(17(18,19)20)24-16(23-11)26-6-4-25(5-7-26)15-9-13(12-2-3-12)21-10-22-15/h8-10,12H,2-7H2,1H3
• InChIKey: ODJYWPCLNFYYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2401247
• LogD (pH = 7.4): 3.5462458
• Log P: 3.5519876
• 摩尔折射率: 92.8072 cm^3
• 极化性: 32.903072 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.84
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4