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

• ChemBase编号: 845324
• 分子式: C12H14F3N5O
• 平均质量: 301.2676696
• 单一同位素质量: 301.11504475
• SMILES: c1(nonc1C)CN(c1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1nonc1C
• InChI: InChI=1S/C12H14F3N5O/c1-8-10(19-21-18-8)7-20(2)11-16-6-4-9(17-11)3-5-12(13,14)15/h4,6H,3,5,7H2,1-2H3
• InChIKey: ZVDNHFIVXPLEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)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): 1.8198082
• LogD (pH = 7.4): 1.8292403
• Log P: 1.829362
• 摩尔折射率: 70.7521 cm^3
• 极化性: 24.814344 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: 1.87
• LOG S: -2.99
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5