2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(oxan-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 667600
• 分子式: C18H19Cl2N3O3
• 平均质量: 396.26776
• 单一同位素质量: 395.08034684
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCC1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCC1CCOCC1
• InChI: InChI=1S/C18H19Cl2N3O3/c19-14-2-1-3-15(20)12(14)8-16-21-10-13(18(25)23-16)17(24)22-9-11-4-6-26-7-5-11/h1-3,10-11H,4-9H2,(H,22,24)(H,21,23,25)
• InChIKey: SCOCRKBAWSSGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(oxan-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(oxan-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-(tetrahydro-2H-pyran-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.862831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.841912
• LogD (pH = 7.4): 3.8417695
• Log P: 3.8419147
• 摩尔折射率: 101.2412 cm^3
• 极化性: 38.202557 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.51
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5