6-ethyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 662187
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(ncnn1C)C(Nc1nc(nc(c1)CC)N1CCOCC1)C(C)C
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)NC(c1ncnn1C)C(C)C
• InChI: InChI=1S/C17H27N7O/c1-5-13-10-14(22-17(20-13)24-6-8-25-9-7-24)21-15(12(2)3)16-18-11-19-23(16)4/h10-12,15H,5-9H2,1-4H3,(H,20,21,22)
• InChIKey: BYDHWFPSNWSJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-ethyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.413546
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.86040384
• LogD (pH = 7.4): 2.186998
• Log P: 2.512446
• 摩尔折射率: 111.4037 cm^3
• 极化性: 36.41916 Å^3
• 极化表面积: 80.99 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: 2.37
• LOG S: -3.75
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6