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

• ChemBase编号: 645667
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H24N4O3/c1-13-6-3-4-7-16(13)22-8-5-9-23(11-10-22)17(24)12-15-14(2)20-19(26)21-18(15)25/h3-4,6-7H,5,8-12H2,1-2H3,(H2,20,21,25,26)
• InChIKey: XFCHMPBZUQUIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{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: 9.937781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69174516
• LogD (pH = 7.4): 0.8155943
• Log P: 0.8186895
• 摩尔折射率: 100.4827 cm^3
• 极化性: 37.283592 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.07
• LOG S: -3.57
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3