6-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 824607
• 分子式: C15H14Cl2N4O3
• 平均质量: 369.20266
• 单一同位素质量: 368.04429569
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H14Cl2N4O3/c16-10-2-1-9(7-11(10)17)20-3-5-21(6-4-20)14(23)12-8-13(22)19-15(24)18-12/h1-2,7-8H,3-6H2,(H2,18,19,22,24)
• InChIKey: XREZIAMDGRLMGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(3,4-dichlorophenyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3588495
• LogD (pH = 7.4): 1.3428242
• Log P: 1.3590741
• 摩尔折射率: 91.0484 cm^3
• 极化性: 33.910786 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.16
• LOG S: -2.88
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2