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

• ChemBase编号: 335747
• 分子式: C16H17Cl2N3O3
• 平均质量: 370.23048
• 单一同位素质量: 369.06469678
• SMILES: c1(C(=O)N(CCO)CC)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)CC
• InChI: InChI=1S/C16H17Cl2N3O3/c1-2-21(6-7-22)16(24)11-9-19-14(20-15(11)23)8-10-12(17)4-3-5-13(10)18/h3-5,9,22H,2,6-8H2,1H3,(H,19,20,23)
• InChIKey: OESMKQDKDHVONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-N-ethyl-4-hydroxy-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-N-ethyl-4-hydroxy-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-N-ethyl-4-hydroxy-N-(2-hydroxyethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.854622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3928237
• LogD (pH = 7.4): 3.392678
• Log P: 3.3928263
• 摩尔折射率: 93.8853 cm^3
• 极化性: 35.191235 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.21
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6