5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase编号: 388220
• 分子式: C17H18Cl2N4O
• 平均质量: 365.25702
• 单一同位素质量: 364.08576658
• SMILES: c1(C(=O)N2CCN(c3cc(c(cc3)Cl)Cl)CC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H18Cl2N4O/c1-11-14(10-20-12(2)21-11)17(24)23-7-5-22(6-8-23)13-3-4-15(18)16(19)9-13/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: HEJOHPPZXBUAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2,4-dimethylpyrimidine
• IUPAC传统名: 5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2,4-dimethylpyrimidine
• 别名: 5-{[4-(3,4-dichlorophenyl)-1-piperazinyl]carbonyl}-2,4-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.95601
• LogD (pH = 7.4): 2.956276
• Log P: 2.9562793
• 摩尔折射率: 96.9682 cm^3
• 极化性: 36.08812 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2