4-(2-amino-6-methylpyrimidin-4-yl)-3-methyl-1-phenylpiperazin-2-one

• ChemBase编号: 415034
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(N2C(C(=O)N(CC2)c2ccccc2)C)nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(C(=O)C1C)c1ccccc1
• InChI: InChI=1S/C16H19N5O/c1-11-10-14(19-16(17)18-11)20-8-9-21(15(22)12(20)2)13-6-4-3-5-7-13/h3-7,10,12H,8-9H2,1-2H3,(H2,17,18,19)
• InChIKey: JHVYPKQLDJRPNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.354676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09000624
• LogD (pH = 7.4): 1.2863191
• Log P: 1.9070576
• 摩尔折射率: 86.705 cm^3
• 极化性: 31.849995 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: 2.91
• LOG S: -3.85
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2