4-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 622174
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1cc(=O)[nH]cn1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C13H16N4O2S/c1-7(2)13-17-8(3)11(20-13)12(19)14-5-9-4-10(18)16-6-15-9/h4,6-7H,5H2,1-3H3,(H,14,19)(H,15,16,18)
• InChIKey: BKIHWWAUBJDRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.422288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45259497
• LogD (pH = 7.4): 0.4490717
• Log P: 0.45270854
• 摩尔折射率: 77.2199 cm^3
• 极化性: 28.421486 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.72
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4