ethyl 5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylate

• ChemBase编号: 636306
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: c1(c(C(=O)NCc2ncc(nc2)C)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C13H15N5O3/c1-3-21-13(20)11-10(17-7-18-11)12(19)16-6-9-5-14-8(2)4-15-9/h4-5,7H,3,6H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: WNNWRCWSFKCDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylate
• 别名: ethyl 5-({[(5-methylpyrazin-2-yl)methyl]amino}carbonyl)-1H-imidazole-4-carboxylate

理论计算性质

Provided by Chembridge

• LOG S: -2.34
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -0.33

JChem

• 摩尔折射率: 73.6354 cm^3
• 极化性: 27.772942 Å^3
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 6.4233556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1471055
• LogD (pH = 7.4): -1.8296345
• Log P: -1.1028012