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

• ChemBase编号: 532620
• 分子式: C15H20F3N5
• 平均质量: 327.3480096
• 单一同位素质量: 327.16708033
• SMILES: c1(c(n(nc1C)C)C)CN(c1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H20F3N5/c1-10-13(11(2)23(4)21-10)9-22(3)14-19-8-6-12(20-14)5-7-15(16,17)18/h6,8H,5,7,9H2,1-4H3
• InChIKey: CUIGVVLSVSWEPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7744775
• LogD (pH = 7.4): 2.7863138
• Log P: 2.7864661
• 摩尔折射率: 94.9568 cm^3
• 极化性: 29.799376 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.75
• LOG S: -3.94
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5