4-benzyl-3-ethyl-1-(6-ethylpyrimidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 550012
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)CCN(c2cc(ncn2)CC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1ncnc(c1)CC
• InChI: InChI=1S/C20H26N4O/c1-3-17-12-19(22-15-21-17)23-11-10-20(25)24(18(4-2)14-23)13-16-8-6-5-7-9-16/h5-9,12,15,18H,3-4,10-11,13-14H2,1-2H3
• InChIKey: UJJATXBKZYZAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(6-ethylpyrimidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(6-ethylpyrimidin-4-yl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(6-ethyl-4-pyrimidinyl)-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): 2.977756
• LogD (pH = 7.4): 3.4214199
• Log P: 3.4315941
• 摩尔折射率: 100.6688 cm^3
• 极化性: 38.0828 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5