N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 784078
• 分子式: C17H21N9O2
• 平均质量: 383.40774
• 单一同位素质量: 383.18182096
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCc1nc(nc(n1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)Cn2c(C)nn(c2=O)c2ccccc2)nc(n1)N(C)C
• InChI: InChI=1S/C17H21N9O2/c1-11-23-26(12-7-5-4-6-8-12)17(28)25(11)10-14(27)19-9-13-20-15(18)22-16(21-13)24(2)3/h4-8H,9-10H2,1-3H3,(H,19,27)(H2,18,20,21,22)
• InChIKey: QWJRVKSCDOHRKL-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-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)acetamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.434548
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.8851484
• LogD (pH = 7.4): 1.9226106
• Log P: 1.9231136
• 摩尔折射率: 105.148 cm^3
• 极化性: 37.87434 Å^3
• 极化表面积: 132.94 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: -1.07
• LOG S: -2.39
• 极化表面积: 136.85 Å^2
• 可自由旋转的化学键: 6