N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 335178
• 分子式: C13H20N8O
• 平均质量: 304.3509
• 单一同位素质量: 304.1760073
• SMILES: c1(nc(nc(n1)CNC(=O)C(n1nccc1)CC)N)N(C)C
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C13H20N8O/c1-4-9(21-7-5-6-16-21)11(22)15-8-10-17-12(14)19-13(18-10)20(2)3/h5-7,9H,4,8H2,1-3H3,(H,15,22)(H2,14,17,18,19)
• InChIKey: TYGJVTDRIPUGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.257217
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.95920646
• LogD (pH = 7.4): 0.996583
• Log P: 0.9970867
• 摩尔折射率: 96.3907 cm^3
• 极化性: 30.493418 Å^3
• 极化表面积: 114.85 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: 5
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.35
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6