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

• ChemBase编号: 683383
• 分子式: C13H16F3N5O
• 平均质量: 315.2942496
• 单一同位素质量: 315.13069482
• SMILES: n1c(C(F)(F)F)nccc1N(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: CC(Cc1onc(n1)CN(c1ccnc(n1)C(F)(F)F)C)C
• InChI: InChI=1S/C13H16F3N5O/c1-8(2)6-11-18-9(20-22-11)7-21(3)10-4-5-17-12(19-10)13(14,15)16/h4-5,8H,6-7H2,1-3H3
• InChIKey: YCTAPAFWIZEJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0549207
• LogD (pH = 7.4): 4.0549607
• Log P: 4.054961
• 摩尔折射率: 76.0556 cm^3
• 极化性: 26.666557 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.35
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6