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

• ChemBase编号: 473486
• 分子式: C14H18F3N5O
• 平均质量: 329.3208296
• 单一同位素质量: 329.14634488
• SMILES: n1c(noc1C(C)C)CN(c1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C14H18F3N5O/c1-9(2)12-20-11(21-23-12)8-22(3)13-18-7-5-10(19-13)4-6-14(15,16)17/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: FZHSLXRHUSQREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-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): 3.5962708
• LogD (pH = 7.4): 3.605315
• Log P: 3.6054316
• 摩尔折射率: 80.0811 cm^3
• 极化性: 28.407686 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: 2.67
• LOG S: -3.88
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6