N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 509605
• 分子式: C15H20F3N5
• 平均质量: 327.3480096
• 单一同位素质量: 327.16708033
• SMILES: n1(nc(cc1C)C)C(CNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C15H20F3N5/c1-10-8-11(2)23(22-10)12(3)9-20-14-19-7-5-13(21-14)4-6-15(16,17)18/h5,7-8,12H,4,6,9H2,1-3H3,(H,19,20,21)
• InChIKey: HQRSTVDLZYHKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.038383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.627023
• LogD (pH = 7.4): 2.644793
• Log P: 2.6450233
• 摩尔折射率: 94.6172 cm^3
• 极化性: 29.80313 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.96
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6