2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 584313
• 分子式: C17H15Cl2N5O2
• 平均质量: 392.2393
• 单一同位素质量: 391.06028011
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H15Cl2N5O2/c18-13-2-1-3-14(19)11(13)6-15-22-8-12(17(26)24-15)16(25)21-5-4-10-7-20-9-23-10/h1-3,7-9H,4-6H2,(H,20,23)(H,21,25)(H,22,24,26)
• InChIKey: PDHLOJLBRULKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.860724
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5156581
• LogD (pH = 7.4): 3.3348365
• Log P: 3.3893428
• 摩尔折射率: 99.6923 cm^3
• 极化性: 37.288128 Å^3
• 极化表面积: 103.79 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: 2.03
• LOG S: -3.79
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6