4-benzyl-3-ethyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 640403
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CCN(c2nc(nc(c2)CC)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1cc(CC)nc(n1)C
• InChI: InChI=1S/C21H28N4O/c1-4-18-13-20(23-16(3)22-18)24-12-11-21(26)25(19(5-2)15-24)14-17-9-7-6-8-10-17/h6-10,13,19H,4-5,11-12,14-15H2,1-3H3
• InChIKey: ZLZBFONVXKBPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(6-ethyl-2-methylpyrimidin-4-yl)-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): 2.76368
• LogD (pH = 7.4): 3.980295
• Log P: 4.0834394
• 摩尔折射率: 105.2932 cm^3
• 极化性: 39.848526 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: 3.16
• LOG S: -4.47
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5