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

• ChemBase编号: 646328
• 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)c1cn(nc1)C(C)C)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2cnn(c2)C(C)C)nc(n1)N(C)C
• InChI: InChI=1S/C13H20N8O/c1-8(2)21-7-9(5-16-21)11(22)15-6-10-17-12(14)19-13(18-10)20(3)4/h5,7-8H,6H2,1-4H3,(H,15,22)(H2,14,17,18,19)
• InChIKey: ZLFDLFMRLBRARH-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}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-1-isopropylpyrazole-4-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.108841
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7473435
• LogD (pH = 7.4): 0.7845695
• Log P: 0.78506637
• 摩尔折射率: 97.7118 cm^3
• 极化性: 30.2157 Å^3
• 极化表面积: 114.85 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: 5
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.25
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 5