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

• ChemBase编号: 517425
• 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)NCc2n(c(nc2)SC)C)cn1)O
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C15H16N6O2S2/c1-8-19-11(7-25-8)12-16-6-10(14(23)20-12)13(22)17-4-9-5-18-15(24-3)21(9)2/h5-7H,4H2,1-3H3,(H,17,22)(H,16,20,23)
• InChIKey: VMAPFTVTNJYBSI-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-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.588636
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5171883
• LogD (pH = 7.4): 2.6123877
• Log P: 2.6140711
• 摩尔折射率: 108.2538 cm^3
• 极化性: 36.817917 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: 1.13
• LOG S: -2.91
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5