3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 777610
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCSc1nccn1C
• InChI: InChI=1S/C15H21N5O2S/c1-10-12(11(2)19-14(22)18-10)4-5-13(21)16-7-9-23-15-17-6-8-20(15)3/h6,8H,4-5,7,9H2,1-3H3,(H,16,21)(H,18,19,22)
• InChIKey: ZEWLHGPWNSHXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.356488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.96880805
• LogD (pH = 7.4): 1.1435685
• Log P: 1.1464555
• 摩尔折射率: 90.8356 cm^3
• 极化性: 34.368923 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.26
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7