2,2,2-trifluoro-1-[4-(trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 652251
• 分子式: C14H19F3N4O
• 平均质量: 316.3220696
• 单一同位素质量: 316.15109591
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCN(C(=O)C(F)(F)F)CCC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCCN(CC1)C(=O)C(F)(F)F)C
• InChI: InChI=1S/C14H19F3N4O/c1-9-10(2)18-11(3)19-12(9)20-5-4-6-21(8-7-20)13(22)14(15,16)17/h4-8H2,1-3H3
• InChIKey: DMSCTYLWGMGKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-[4-(trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-[4-(trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(trifluoroacetyl)-4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0912006
• LogD (pH = 7.4): 2.270624
• Log P: 2.36222
• 摩尔折射率: 77.9184 cm^3
• 极化性: 27.743713 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.53
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2