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

• ChemBase编号: 391922
• 分子式: C16H17F3N6
• 平均质量: 350.3415896
• 单一同位素质量: 350.14667923
• SMILES: n12c(nc(cc1NCc1nc(C(F)(F)F)cc(n1)C)C(C)C)ccn2
• Canonical SMILES: Cc1nc(CNc2cc(nc3n2ncc3)C(C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N6/c1-9(2)11-7-15(25-14(23-11)4-5-21-25)20-8-13-22-10(3)6-12(24-13)16(17,18)19/h4-7,9,20H,8H2,1-3H3
• InChIKey: DBNSVESGZNKXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}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): 3.3945475
• LogD (pH = 7.4): 3.3945956
• Log P: 3.394596
• 摩尔折射率: 97.9944 cm^3
• 极化性: 31.52904 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: 2.87
• LOG S: -4.21
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5