6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 357299
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CCN(c2nc(C(=O)N(C)C)cnc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C21H27N5O2/c1-4-17-15-25(19-13-22-12-18(23-19)21(28)24(2)3)11-10-20(27)26(17)14-16-8-6-5-7-9-16/h5-9,12-13,17H,4,10-11,14-15H2,1-3H3
• InChIKey: GTEOKDVQUDTXNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7716954
• LogD (pH = 7.4): 1.7716962
• Log P: 1.7716962
• 摩尔折射率: 108.9721 cm^3
• 极化性: 41.01018 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5