5-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 460603
• 分子式: C15H15F3N6
• 平均质量: 336.3150096
• 单一同位素质量: 336.13102917
• SMILES: n12c(nc(cc1NCCc1nc(C(F)(F)F)cc(n1)C)C)ccn2
• Canonical SMILES: Cc1nc(CCNc2cc(C)nc3n2ncc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N6/c1-9-7-11(15(16,17)18)23-12(21-9)3-5-19-14-8-10(2)22-13-4-6-20-24(13)14/h4,6-8,19H,3,5H2,1-2H3
• InChIKey: OJAIGWMDLMSNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3994153
• LogD (pH = 7.4): 2.399741
• Log P: 2.399745
• 摩尔折射率: 93.4924 cm^3
• 极化性: 29.649488 Å^3
• 极化表面积: 68.0 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: 2.3
• LOG S: -3.62
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5