4-(2-amino-6-methylpyrimidin-4-yl)-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 659925
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c1(N2C(C(=O)N(CC2)CC)C)nc(nc(c1)C)N
• Canonical SMILES: CCN1CCN(C(C1=O)C)c1cc(C)nc(n1)N
• InChI: InChI=1S/C12H19N5O/c1-4-16-5-6-17(9(3)11(16)18)10-7-8(2)14-12(13)15-10/h7,9H,4-6H2,1-3H3,(H2,13,14,15)
• InChIKey: OOMMYSLMWBPWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-methylpyrimidin-4-yl)-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: 4-(2-amino-6-methylpyrimidin-4-yl)-1-ethyl-3-methylpiperazin-2-one
• 别名: 4-(2-amino-6-methyl-4-pyrimidinyl)-1-ethyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.002106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2112072
• LogD (pH = 7.4): -0.0150210215
• Log P: 0.60590714
• 摩尔折射率: 71.676 cm^3
• 极化性: 25.97324 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.22
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2