2-(carbamoylamino)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 412710
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: C(=O)(NCC(=O)N(Cc1ncc(cc1)CC)C)N
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CNC(=O)N)C
• InChI: InChI=1S/C12H18N4O2/c1-3-9-4-5-10(14-6-9)8-16(2)11(17)7-15-12(13)18/h4-6H,3,7-8H2,1-2H3,(H3,13,15,18)
• InChIKey: UDDKJMNAUWCNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(5-ethylpyridin-2-yl)methyl]-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 14.598471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.524367
• LogD (pH = 7.4): -0.4761558
• Log P: -0.47550234
• 摩尔折射率: 67.3152 cm^3
• 极化性: 25.82358 Å^3
• 极化表面积: 88.32 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: 2
• Log P: -0.68
• LOG S: -0.46
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5