2-amino-8-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 337927
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: N1C(=NC2(C1=O)CCN(c1nc(ncc1CC)C)CC2)N
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)N=C(NC2=O)N)C
• InChI: InChI=1S/C14H20N6O/c1-3-10-8-16-9(2)17-11(10)20-6-4-14(5-7-20)12(21)18-13(15)19-14/h8H,3-7H2,1-2H3,(H3,15,18,19,21)
• InChIKey: VLDOUQBSCTXDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-amino-8-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-amino-8-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.101733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23986314
• LogD (pH = 7.4): 1.1101626
• Log P: 1.1339658
• 摩尔折射率: 80.4591 cm^3
• 极化性: 29.589397 Å^3
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.27
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 2