2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 707220
• 分子式: C18H19Cl2N3O3
• 平均质量: 396.26776
• 单一同位素质量: 395.08034684
• SMILES: c1(C(=O)N2CC(OC)CCC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: COC1CCCN(C1)C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H19Cl2N3O3/c1-26-11-4-3-7-23(10-11)18(25)13-9-21-16(22-17(13)24)8-12-14(19)5-2-6-15(12)20/h2,5-6,9,11H,3-4,7-8,10H2,1H3,(H,21,22,24)
• InChIKey: RAXVXDRFFYAWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(2,6-dichlorobenzyl)-5-[(3-methoxypiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.854152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.051703
• LogD (pH = 7.4): 4.051557
• Log P: 4.0517054
• 摩尔折射率: 101.0991 cm^3
• 极化性: 38.202354 Å^3
• 极化表面积: 75.55 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: 1.71
• LOG S: -3.55
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4