benzyl 4-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepane-1-carboxylate

• ChemBase编号: 583809
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCN(C(=O)OCc2ccccc2)CCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-2-18-21-13-17(14-22-18)19(25)23-9-6-10-24(12-11-23)20(26)27-15-16-7-4-3-5-8-16/h3-5,7-8,13-14H,2,6,9-12,15H2,1H3
• InChIKey: RWCMBVDFGZMYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepane-1-carboxylate
• IUPAC传统名: benzyl 4-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepane-1-carboxylate
• 别名: benzyl 4-[(2-ethylpyrimidin-5-yl)carbonyl]-1,4-diazepane-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9991467
• LogD (pH = 7.4): 1.9991589
• Log P: 1.999159
• 摩尔折射率: 102.2683 cm^3
• 极化性: 38.654957 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.62
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5