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

• ChemBase编号: 783152
• 分子式: C13H16F3N5
• 平均质量: 299.2948496
• 单一同位素质量: 299.1357802
• SMILES: c1(cn(nc1)C)C(Nc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cn1ncc(c1)C(Nc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C13H16F3N5/c1-9(10-7-18-21(2)8-10)19-12-17-6-4-11(20-12)3-5-13(14,15)16/h4,6-9H,3,5H2,1-2H3,(H,17,19,20)
• InChIKey: ATTZZIDJQQFFRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.256779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2234418
• LogD (pH = 7.4): 2.2366726
• Log P: 2.236844
• 摩尔折射率: 85.3996 cm^3
• 极化性: 26.321737 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 1.32
• LOG S: -2.51
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5