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

• ChemBase编号: 321062
• 分子式: C18H20Cl2N4O2
• 平均质量: 395.283
• 单一同位素质量: 394.09633126
• SMILES: C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N1C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H20Cl2N4O2/c19-14-5-3-6-15(20)12(14)8-16-22-10-13(17(25)23-16)18(26)24-7-2-1-4-11(24)9-21/h3,5-6,10-11H,1-2,4,7-9,21H2,(H,22,23,25)
• InChIKey: UISJHLGYXQPSMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
• IUPAC传统名: 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-[(2,6-dichlorophenyl)methyl]pyrimidin-4-ol
• 别名: 5-{[2-(aminomethyl)piperidin-1-yl]carbonyl}-2-(2,6-dichlorobenzyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.86127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7083248
• LogD (pH = 7.4): 2.026992
• Log P: 3.6789665
• 摩尔折射率: 102.6064 cm^3
• 极化性: 38.997078 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 1.65
• LOG S: -3.49
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4