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

• ChemBase编号: 735970
• 分子式: C15H20F3N5
• 平均质量: 327.3480096
• 单一同位素质量: 327.16708033
• SMILES: c1(n(ccn1)C)C(Nc1nc(ccn1)CCC(F)(F)F)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C15H20F3N5/c1-10(2)12(13-19-8-9-23(13)3)22-14-20-7-5-11(21-14)4-6-15(16,17)18/h5,7-10,12H,4,6H2,1-3H3,(H,20,21,22)
• InChIKey: DOKMIFWWYYUSCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.049051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.508035
• LogD (pH = 7.4): 3.0120022
• Log P: 3.027041
• 摩尔折射率: 82.7454 cm^3
• 极化性: 29.952244 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: 2.27
• LOG S: -3.53
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6