2-ethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 315140
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C13H17N5OS/c1-3-11-16-8-10(9-17-11)12(19)14-5-7-20-13-15-4-6-18(13)2/h4,6,8-9H,3,5,7H2,1-2H3,(H,14,19)
• InChIKey: ZGOKHVCYLBTPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.191557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9940243
• LogD (pH = 7.4): 1.1731302
• Log P: 1.1760752
• 摩尔折射率: 80.3246 cm^3
• 极化性: 29.927856 Å^3
• 极化表面积: 72.7 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: 0.83
• LOG S: -2.03
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6