4-benzyl-1-(2,5-dimethylpyrimidin-4-yl)-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 616993
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(N2CC(N(C(=O)CC2)Cc2ccccc2)CC)nc(ncc1C)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1nc(C)ncc1C
• InChI: InChI=1S/C20H26N4O/c1-4-18-14-23(20-15(2)12-21-16(3)22-20)11-10-19(25)24(18)13-17-8-6-5-7-9-17/h5-9,12,18H,4,10-11,13-14H2,1-3H3
• InChIKey: KCOMJFBDFVRBIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(2,5-dimethylpyrimidin-4-yl)-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-(2,5-dimethylpyrimidin-4-yl)-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-(2,5-dimethylpyrimidin-4-yl)-3-ethyl-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): 3.0515573
• LogD (pH = 7.4): 3.7123797
• Log P: 3.7335486
• 摩尔折射率: 101.116 cm^3
• 极化性: 38.007816 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.91
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4