2-[(2,6-dichlorophenyl)methyl]-5-(4-ethylpiperazine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 731406
• 分子式: C18H20Cl2N4O2
• 平均质量: 395.283
• 单一同位素质量: 394.09633126
• SMILES: c1(C(=O)N2CCN(CC2)CC)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H20Cl2N4O2/c1-2-23-6-8-24(9-7-23)18(26)13-11-21-16(22-17(13)25)10-12-14(19)4-3-5-15(12)20/h3-5,11H,2,6-10H2,1H3,(H,21,22,25)
• InChIKey: JIXKRNSRQNNMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-(4-ethylpiperazine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-(4-ethylpiperazine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(2,6-dichlorobenzyl)-5-[(4-ethylpiperazin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.855156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5860689
• LogD (pH = 7.4): 3.8125806
• Log P: 3.9121132
• 摩尔折射率: 103.6431 cm^3
• 极化性: 38.997097 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.86
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4