N-methyl-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide

• ChemBase编号: 544721
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)Cn1c(C)nn(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H21N7O2/c1-13-22-25(15-7-5-4-6-8-15)18(27)24(13)12-16(26)23(3)11-14-9-20-17(19-2)21-10-14/h4-10H,11-12H2,1-3H3,(H,19,20,21)
• InChIKey: RMJIQTSLWPDIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]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: 16.023787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.61471224
• LogD (pH = 7.4): 0.61635095
• Log P: 0.61637187
• 摩尔折射率: 101.8535 cm^3
• 极化性: 37.57184 Å^3
• 极化表面积: 94.03 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: 1
• Log P: 0.64
• LOG S: -2.42
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6