N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 552315
• 分子式: C13H16F3N5O
• 平均质量: 315.2942496
• 单一同位素质量: 315.13069482
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C13H16F3N5O/c1-3-10-19-20-11(22-10)8-21(2)12-17-7-5-9(18-12)4-6-13(14,15)16/h5,7H,3-4,6,8H2,1-2H3
• InChIKey: XPBIWRVFAJKPEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8967738
• LogD (pH = 7.4): 1.9057655
• Log P: 1.9058814
• 摩尔折射率: 75.6324 cm^3
• 极化性: 26.606848 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 2.33
• LOG S: -3.49
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6