{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 356251
• 分子式: C13H17F3N6
• 平均质量: 314.3094896
• 单一同位素质量: 314.14667923
• SMILES: C(c1nc(nc(c1)C)CCNC(Cn1ncnc1)C)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(Cn2ncnc2)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H17F3N6/c1-9-5-11(13(14,15)16)21-12(20-9)3-4-18-10(2)6-22-8-17-7-19-22/h5,7-8,10,18H,3-4,6H2,1-2H3
• InChIKey: LIRPRRJYPJNITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7731487
• LogD (pH = 7.4): -0.5087445
• Log P: 1.4861406
• 摩尔折射率: 86.9589 cm^3
• 极化性: 27.607094 Å^3
• 极化表面积: 68.52 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.18
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6