4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 413534
• 分子式: C15H16N6O2S2
• 平均质量: 376.45654
• 单一同位素质量: 376.07761578
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCSc2n(ccn2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C15H16N6O2S2/c1-9-19-11(8-25-9)12-18-7-10(14(23)20-12)13(22)16-4-6-24-15-17-3-5-21(15)2/h3,5,7-8H,4,6H2,1-2H3,(H,16,22)(H,18,20,23)
• InChIKey: WPUHYOGLJIEOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.593582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3645892
• LogD (pH = 7.4): 2.5433998
• Log P: 2.5466614
• 摩尔折射率: 108.0559 cm^3
• 极化性: 36.821796 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.1
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6