N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 518732
• 分子式: C10H13N5O2S
• 平均质量: 267.30752
• 单一同位素质量: 267.07899568
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NCCSc1nccn1C
• InChI: InChI=1S/C10H13N5O2S/c1-15-4-2-12-10(15)18-5-3-11-8(16)7-6-13-9(17)14-7/h2,4,6H,3,5H2,1H3,(H,11,16)(H2,13,14,17)
• InChIKey: SMPPBYBWFIZTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.130652
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5415411
• LogD (pH = 7.4): -0.37408814
• Log P: -0.3638066
• 摩尔折射率: 68.7447 cm^3
• 极化性: 25.696077 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.89
• LOG S: -1.91
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 5