4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 788556
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc(c1C)CC)N)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C19H25N5O/c1-5-16-14(4)18(22-19(20)21-16)23-6-7-24(17(25)11-23)15-9-12(2)8-13(3)10-15/h8-10H,5-7,11H2,1-4H3,(H2,20,21,22)
• InChIKey: NFUXODOAAZTKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1-(3,5-dimethylphenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.342945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.893612
• LogD (pH = 7.4): 3.2141044
• Log P: 3.5790935
• 摩尔折射率: 101.9616 cm^3
• 极化性: 37.139523 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.34
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3