1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 573227
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(=O)NCC1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCNC(=O)CC1
• InChI: InChI=1S/C13H20N4O/c1-3-4-11-15-10(2)9-12(16-11)17-7-5-13(18)14-6-8-17/h9H,3-8H2,1-2H3,(H,14,18)
• InChIKey: XFLVTIHWWKZMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one
• 别名: 1-(6-methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.210403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3533659
• LogD (pH = 7.4): 1.543305
• Log P: 1.6385473
• 摩尔折射率: 71.4421 cm^3
• 极化性: 26.581898 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