N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 634673
• 分子式: C11H12N4O2S
• 平均质量: 264.30358
• 单一同位素质量: 264.06809664
• SMILES: c1(nc(sc1)C)C(=O)NCc1nc(cc(n1)C)O
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1nc(C)cc(n1)O
• InChI: InChI=1S/C11H12N4O2S/c1-6-3-10(16)15-9(13-6)4-12-11(17)8-5-18-7(2)14-8/h3,5H,4H2,1-2H3,(H,12,17)(H,13,15,16)
• InChIKey: RKZOFQNQOXFXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[(4-hydroxy-6-methyl-2-pyrimidinyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.896884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97914326
• LogD (pH = 7.4): 0.9791365
• Log P: 0.9791501
• 摩尔折射率: 66.9837 cm^3
• 极化性: 24.846926 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.47
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3