2-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 523847
• 分子式: C17H19F3N8
• 平均质量: 392.3815696
• 单一同位素质量: 392.16847731
• SMILES: n12c(ncn2)nc(cc1N1CCN(c2nc(ccn2)CCC(F)(F)F)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)c2nccc(n2)CCC(F)(F)F)n2c(n1)ncn2
• InChI: InChI=1S/C17H19F3N8/c1-12-10-14(28-16(24-12)22-11-23-28)26-6-8-27(9-7-26)15-21-5-3-13(25-15)2-4-17(18,19)20/h3,5,10-11H,2,4,6-9H2,1H3
• InChIKey: XQTDWRGIFDQFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 5-methyl-7-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4917364
• LogD (pH = 7.4): 2.501286
• Log P: 2.5014093
• 摩尔折射率: 109.6399 cm^3
• 极化性: 34.84706 Å^3
• 极化表面积: 75.34 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: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.23
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 4