4-methoxy-6-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 386708
• 分子式: C15H18F3N7O
• 平均质量: 369.3449296
• 单一同位素质量: 369.15249289
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(c2nc(nc(c2)OC)N)CC1
• Canonical SMILES: COc1nc(N)nc(c1)N1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N7O/c1-9-7-10(15(16,17)18)21-14(20-9)25-5-3-24(4-6-25)11-8-12(26-2)23-13(19)22-11/h7-8H,3-6H2,1-2H3,(H2,19,22,23)
• InChIKey: IMKZGDONWDSSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-methoxy-6-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.352133
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.6182885
• LogD (pH = 7.4): 2.8121295
• Log P: 2.9274676
• 摩尔折射率: 92.2396 cm^3
• 极化性: 31.980284 Å^3
• 极化表面积: 93.29 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: 1
• Log P: 2.87
• LOG S: -4.34
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 4