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

• ChemBase编号: 590048
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O5/c1-11-14(17(25)20-18(26)19-11)9-15(23)21-7-8-22(16(24)10-21)12-3-5-13(27-2)6-4-12/h3-6H,7-10H2,1-2H3,(H2,19,20,25,26)
• InChIKey: XLWRIKSIHGVEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(4-methoxyphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.93776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.045792
• LogD (pH = 7.4): -1.0470191
• Log P: -1.0457764
• 摩尔折射率: 95.9995 cm^3
• 极化性: 36.33719 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.38
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 4