N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 478183
• 分子式: C12H15F3N6
• 平均质量: 300.2829096
• 单一同位素质量: 300.13102917
• SMILES: c1(nc([nH]n1)C)C(Nc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H15F3N6/c1-7(10-18-8(2)20-21-10)17-11-16-6-4-9(19-11)3-5-12(13,14)15/h4,6-7H,3,5H2,1-2H3,(H,16,17,19)(H,18,20,21)
• InChIKey: WZUPZNWWLCHHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 9.027039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1297028
• LogD (pH = 7.4): 2.1324327
• Log P: 2.1424375
• 摩尔折射率: 73.3842 cm^3
• 极化性: 25.533678 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.28
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5