2-(3,5-dichlorophenyl)-5-(4-methylpiperazine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 653652
• 分子式: C16H16Cl2N4O2
• 平均质量: 367.22984
• 单一同位素质量: 366.06503113
• SMILES: c1(C(=O)N2CCN(CC2)C)c(nc(nc1)c1cc(cc(c1)Cl)Cl)O
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cnc(nc1O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C16H16Cl2N4O2/c1-21-2-4-22(5-3-21)16(24)13-9-19-14(20-15(13)23)10-6-11(17)8-12(18)7-10/h6-9H,2-5H2,1H3,(H,19,20,23)
• InChIKey: IKAALSJTVYHSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dichlorophenyl)-5-(4-methylpiperazine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(3,5-dichlorophenyl)-5-(4-methylpiperazine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(3,5-dichlorophenyl)-5-[(4-methylpiperazin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.772018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5180213
• LogD (pH = 7.4): 3.542133
• Log P: 3.5995512
• 摩尔折射率: 104.9593 cm^3
• 极化性: 36.066666 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.64
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2