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

• ChemBase编号: 541201
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H17ClN4O4/c1-20-16(25)11(9-19-17(20)26)7-14(23)21-5-6-22(15(24)10-21)13-4-2-3-12(18)8-13/h2-4,8-9H,5-7,10H2,1H3,(H,19,26)
• InChIKey: LGVFNKSBVXROIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.557941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26246077
• LogD (pH = 7.4): -0.26275536
• Log P: -0.262457
• 摩尔折射率: 93.4187 cm^3
• 极化性: 35.72101 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.07
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3