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

• ChemBase编号: 831790
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C13H17N5O2S/c1-8-5-12(20)18-13(16-8)15-4-3-14-11(19)6-10-7-21-9(2)17-10/h5,7H,3-4,6H2,1-2H3,(H,14,19)(H2,15,16,18,20)
• InChIKey: UBRFJVLJINOTLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101955
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.30543736
• LogD (pH = 7.4): -0.28977382
• Log P: -0.28187025
• 摩尔折射率: 80.1348 cm^3
• 极化性: 29.846045 Å^3
• 极化表面积: 95.48 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: 3
• Log P: -1.0
• LOG S: -1.9
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6