N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 753661
• 分子式: C15H14F3N5O
• 平均质量: 337.2997696
• 单一同位素质量: 337.11504475
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C15H14F3N5O/c1-23(9-10-2-3-12-13(8-10)22-24-21-12)14-19-7-5-11(20-14)4-6-15(16,17)18/h2-3,5,7-8H,4,6,9H2,1H3
• InChIKey: KPUDGLBMLMUPFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-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): 3.3677518
• LogD (pH = 7.4): 3.3775706
• Log P: 3.3776975
• 摩尔折射率: 82.389 cm^3
• 极化性: 30.33427 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: 3.35
• LOG S: -4.52
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5