1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethan-1-one

• ChemBase编号: 563850
• 分子式: C14H20F3N5O
• 平均质量: 331.3367096
• 单一同位素质量: 331.16199495
• SMILES: c1(nc(nc(c1CC)C)N)N1CCN(C(=O)C(F)(F)F)CCC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCN(CC1)C(=O)C(F)(F)F)N
• InChI: InChI=1S/C14H20F3N5O/c1-3-10-9(2)19-13(18)20-11(10)21-5-4-6-22(8-7-21)12(23)14(15,16)17/h3-8H2,1-2H3,(H2,18,19,20)
• InChIKey: KHOOBIMZXSWXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
• 别名: 5-ethyl-4-methyl-6-[4-(trifluoroacetyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.741705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19253524
• LogD (pH = 7.4): 1.4646932
• Log P: 1.9577594
• 摩尔折射率: 82.5414 cm^3
• 极化性: 28.986631 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.54
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3