N4-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 369399
• 分子式: C14H19F3N6
• 平均质量: 328.3360696
• 单一同位素质量: 328.1623293
• SMILES: c1(nn(c(c1)C)CCNc1nc(nc(c1)C(C)C)N)C(F)(F)F
• Canonical SMILES: Nc1nc(NCCn2nc(cc2C)C(F)(F)F)cc(n1)C(C)C
• InChI: InChI=1S/C14H19F3N6/c1-8(2)10-7-12(21-13(18)20-10)19-4-5-23-9(3)6-11(22-23)14(15,16)17/h6-8H,4-5H2,1-3H3,(H3,18,19,20,21)
• InChIKey: LAXJJJQGWOPERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.996449
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2499125
• LogD (pH = 7.4): 2.499665
• Log P: 3.0345645
• 摩尔折射率: 95.4127 cm^3
• 极化性: 29.223177 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -3.94
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6