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

• ChemBase编号: 768662
• 分子式: C14H21N7O2
• 平均质量: 319.36224
• 单一同位素质量: 319.17567295
• SMILES: c1(nc(nc(n1)CNC(=O)c1cc(no1)CC(C)C)N)N(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1nc(N)nc(n1)N(C)C)C
• InChI: InChI=1S/C14H21N7O2/c1-8(2)5-9-6-10(23-20-9)12(22)16-7-11-17-13(15)19-14(18-11)21(3)4/h6,8H,5,7H2,1-4H3,(H,16,22)(H2,15,17,18,19)
• InChIKey: DHPBZIDSQLYSKU-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}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.211916
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5609716
• LogD (pH = 7.4): 1.5982051
• Log P: 1.5987633
• 摩尔折射率: 89.3285 cm^3
• 极化性: 31.264656 Å^3
• 极化表面积: 123.06 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: 6
• 质子供体: 2
• Log P: -1.44
• LOG S: -1.61
• 极化表面积: 123.06 Å^2
• 可自由旋转的化学键: 6