4-methyl-6-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 610724
• 分子式: C16H20F3N7
• 平均质量: 367.3721096
• 单一同位素质量: 367.17322834
• SMILES: n1c(N2CCN(c3nc(ccn3)CCC(F)(F)F)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H20F3N7/c1-11-10-13(24-14(20)22-11)25-6-8-26(9-7-25)15-21-5-3-12(23-15)2-4-16(17,18)19/h3,5,10H,2,4,6-9H2,1H3,(H2,20,22,24)
• InChIKey: MUYCKXGFXYJILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.018988
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8459444
• LogD (pH = 7.4): 2.0029187
• Log P: 2.6936188
• 摩尔折射率: 94.4639 cm^3
• 极化性: 32.971363 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.7
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4