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

• ChemBase编号: 464680
• 分子式: C14H13Cl2N3O2
• 平均质量: 326.17792
• 单一同位素质量: 325.03848203
• SMILES: c1(C(=O)N(C)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C14H13Cl2N3O2/c1-19(2)14(21)9-7-17-12(18-13(9)20)6-8-10(15)4-3-5-11(8)16/h3-5,7H,6H2,1-2H3,(H,17,18,20)
• InChIKey: XPUJFAMUJYKICK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.862357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7349846
• LogD (pH = 7.4): 3.7348416
• Log P: 3.7349873
• 摩尔折射率: 82.8444 cm^3
• 极化性: 30.866854 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.98
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3