4-(propan-2-yl)-N-[(2,4,5-trifluorophenyl)methyl]pyrimidin-2-amine

• ChemBase编号: 783091
• 分子式: C14H14F3N3
• 平均质量: 281.2762696
• 单一同位素质量: 281.11398212
• SMILES: n1c(nccc1C(C)C)NCc1c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1CNc1nccc(n1)C(C)C)F
• InChI: InChI=1S/C14H14F3N3/c1-8(2)13-3-4-18-14(20-13)19-7-9-5-11(16)12(17)6-10(9)15/h3-6,8H,7H2,1-2H3,(H,18,19,20)
• InChIKey: BEIBIHVMWIBNPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.643678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7138562
• LogD (pH = 7.4): 3.7285795
• Log P: 3.7287707
• 摩尔折射率: 71.9168 cm^3
• 极化性: 25.680334 Å^3
• 极化表面积: 37.81 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: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.58
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4