N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 779403
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1ncc[nH]1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ncc[nH]1
• InChI: InChI=1S/C12H15N5O2/c1-8-7-9(2)17(12(19)16-8)6-5-15-11(18)10-13-3-4-14-10/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,18)
• InChIKey: GRROJYWXOQEJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1H-imidazole-2-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.866663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.83189553
• LogD (pH = 7.4): -0.83092725
• Log P: -0.82947046
• 摩尔折射率: 70.7672 cm^3
• 极化性: 25.753435 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.97
• LOG S: -1.59
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4