N-(propan-2-yl)-5-[1-(2,3,4-trifluorophenyl)-1H-imidazol-2-yl]pyrimidin-2-amine

• ChemBase编号: 599026
• 分子式: C16H14F3N5
• 平均质量: 333.3110696
• 单一同位素质量: 333.12013013
• SMILES: n1(c(c2cnc(nc2)NC(C)C)ncc1)c1c(c(c(cc1)F)F)F
• Canonical SMILES: CC(Nc1ncc(cn1)c1nccn1c1ccc(c(c1F)F)F)C
• InChI: InChI=1S/C16H14F3N5/c1-9(2)23-16-21-7-10(8-22-16)15-20-5-6-24(15)12-4-3-11(17)13(18)14(12)19/h3-9H,1-2H3,(H,21,22,23)
• InChIKey: YWXCQVDMBGUAOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-5-[1-(2,3,4-trifluorophenyl)-1H-imidazol-2-yl]pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-[1-(2,3,4-trifluorophenyl)imidazol-2-yl]pyrimidin-2-amine
• 别名: N-isopropyl-5-[1-(2,3,4-trifluorophenyl)-1H-imidazol-2-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.225415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9285247
• LogD (pH = 7.4): 3.1858506
• Log P: 3.1907232
• 摩尔折射率: 105.7287 cm^3
• 极化性: 31.62264 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.46
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4