N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 692051
• 分子式: C13H16F3N5
• 平均质量: 299.2948496
• 单一同位素质量: 299.1357802
• SMILES: c1(n(ccn1)C)C(Nc1nc(C(F)(F)F)ccn1)CCC
• Canonical SMILES: CCCC(c1nccn1C)Nc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N5/c1-3-4-9(11-17-7-8-21(11)2)19-12-18-6-5-10(20-12)13(14,15)16/h5-9H,3-4H2,1-2H3,(H,18,19,20)
• InChIKey: VMQJPGRXRWBONM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.57274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3931768
• LogD (pH = 7.4): 2.8886096
• Log P: 2.9036994
• 摩尔折射率: 73.8738 cm^3
• 极化性: 26.389347 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: 1.99
• LOG S: -3.78
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6