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

• ChemBase编号: 345536
• 分子式: C16H17Cl2N3O3
• 平均质量: 370.23048
• 单一同位素质量: 369.06469678
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)O
• InChI: InChI=1S/C16H17Cl2N3O3/c1-2-9(22)7-20-15(23)11-8-19-14(21-16(11)24)6-10-12(17)4-3-5-13(10)18/h3-5,8-9,22H,2,6-7H2,1H3,(H,20,23)(H,19,21,24)
• InChIKey: PXZHDKMCRDLENR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.860054
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.7111564
• LogD (pH = 7.4): 3.7110126
• Log P: 3.7111588
• 摩尔折射率: 93.1828 cm^3
• 极化性: 35.191414 Å^3
• 极化表面积: 95.34 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: 3
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6