N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 489846
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H20N4O2S2/c1-9(2)14-17-11(7-22-14)6-19(4)13(21)8-23-15-16-10(3)5-12(20)18-15/h5,7,9H,6,8H2,1-4H3,(H,16,18,20)
• InChIKey: MCGYZNDNERJRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.703116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7044573
• LogD (pH = 7.4): 1.6866528
• Log P: 1.7052929
• 摩尔折射率: 93.8768 cm^3
• 极化性: 35.441376 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6