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

• ChemBase编号: 313986
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H17ClN4O4/c1-11-8-21(17(26)19-16(11)25)9-14(23)20-5-6-22(15(24)10-20)13-4-2-3-12(18)7-13/h2-4,7-8H,5-6,9-10H2,1H3,(H,19,25,26)
• InChIKey: GTUKBWPCMMKVDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09118585
• LogD (pH = 7.4): 0.09012577
• Log P: 0.09119939
• 摩尔折射率: 93.2369 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: 0.83
• LOG S: -2.66
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3