1-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 383003
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(nc(ncc1CCC)C)N1CCC(=O)NCC1
• Canonical SMILES: CCCc1cnc(nc1N1CCNC(=O)CC1)C
• InChI: InChI=1S/C13H20N4O/c1-3-4-11-9-15-10(2)16-13(11)17-7-5-12(18)14-6-8-17/h9H,3-8H2,1-2H3,(H,14,18)
• InChIKey: ZLDDPMDIWAAGAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-5-one
• 别名: 1-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.223225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0642068
• LogD (pH = 7.4): 1.6899155
• Log P: 1.7088956
• 摩尔折射率: 71.8659 cm^3
• 极化性: 26.583115 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.02
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3