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

• ChemBase编号: 656185
• 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)c(c(ncn1)C)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1ncnc(c1C)C
• InChI: InChI=1S/C20H26N4O/c1-4-18-13-23(20-15(2)16(3)21-14-22-20)11-10-19(25)24(18)12-17-8-6-5-7-9-17/h5-9,14,18H,4,10-13H2,1-3H3
• InChIKey: GVBIVSQFVBFYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(5,6-dimethylpyrimidin-4-yl)-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-(5,6-dimethylpyrimidin-4-yl)-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-(5,6-dimethyl-4-pyrimidinyl)-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): 2.7806733
• LogD (pH = 7.4): 3.2339373
• Log P: 3.2444797
• 摩尔折射率: 101.0831 cm^3
• 极化性: 38.00664 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: 2.81
• LOG S: -4.07
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4