2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 548951
• 分子式: C17H16Cl2N6O2
• 平均质量: 407.25394
• 单一同位素质量: 406.07117914
• SMILES: c1(n(cnn1)C)C(NC(=O)c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NC(c1nncn1C)C
• InChI: InChI=1S/C17H16Cl2N6O2/c1-9(15-24-21-8-25(15)2)22-16(26)11-7-20-14(23-17(11)27)6-10-12(18)4-3-5-13(10)19/h3-5,7-9H,6H2,1-2H3,(H,22,26)(H,20,23,27)
• InChIKey: GXHUWGKTNPQDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8526325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8841195
• LogD (pH = 7.4): 2.8840902
• Log P: 2.8842402
• 摩尔折射率: 104.4489 cm^3
• 极化性: 38.208282 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.93
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5