4-benzyl-3-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 612255
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CCN(CC1CC)Cc1cnc(nc1)CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1cnc(nc1)CC
• InChI: InChI=1S/C21H28N4O/c1-3-19-16-24(14-18-12-22-20(4-2)23-13-18)11-10-21(26)25(19)15-17-8-6-5-7-9-17/h5-9,12-13,19H,3-4,10-11,14-16H2,1-2H3
• InChIKey: IEIXDDBAPQTCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2852792
• LogD (pH = 7.4): 2.7747304
• Log P: 2.985913
• 摩尔折射率: 104.5023 cm^3
• 极化性: 40.319744 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.6
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6