1-{2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 480068
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H19ClN4O3/c1-12-8-13(2)23(18(26)20-12)11-16(24)21-6-7-22(17(25)10-21)15-5-3-4-14(19)9-15/h3-5,8-9H,6-7,10-11H2,1-2H3
• InChIKey: PVJOEAYLXQDMED-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}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Log P: 0.36268127
• 摩尔折射率: 98.2849 cm^3
• 极化性: 37.009735 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.237664
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3626812
• LogD (pH = 7.4): 0.36268127

Provided by Chembridge

• Log P: 1.02
• LOG S: -2.8
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0