5-methyl-1-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 763867
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O3/c1-14-6-3-4-7-16(14)21-8-5-9-22(11-10-21)17(24)13-23-12-15(2)18(25)20-19(23)26/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,20,25,26)
• InChIKey: GJAQSIUDTOZJJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.00141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0670197
• LogD (pH = 7.4): 1.1910235
• Log P: 1.1939493
• 摩尔折射率: 99.3785 cm^3
• 极化性: 37.283592 Å^3
• 极化表面积: 72.96 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: 1.33
• LOG S: -2.94
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3