5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 613029
• 分子式: C16H16Cl2N4O2
• 平均质量: 367.22984
• 单一同位素质量: 366.06503113
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H16Cl2N4O2/c1-10-19-9-12(15(23)20-10)16(24)22-6-4-21(5-7-22)11-2-3-13(17)14(18)8-11/h2-3,8-9H,4-7H2,1H3,(H,19,20,23)
• InChIKey: XKGPQSNQEWFTQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(3,4-dichlorophenyl)-1-piperazinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.0107975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6647617
• LogD (pH = 7.4): 1.6555965
• Log P: 1.6648978
• 摩尔折射率: 93.1978 cm^3
• 极化性: 35.186584 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.1
• LOG S: -2.82
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2