4-(2-amino-5-ethylpyrimidin-4-yl)-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 666108
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(ncc1CC)N)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(C(=O)C1)c1cc(C)cc(c1)C)N
• InChI: InChI=1S/C18H23N5O/c1-4-14-10-20-18(19)21-17(14)22-5-6-23(16(24)11-22)15-8-12(2)7-13(3)9-15/h7-10H,4-6,11H2,1-3H3,(H2,19,20,21)
• InChIKey: NMCVDYJBGXXUJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.342837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.011916
• LogD (pH = 7.4): 3.062758
• Log P: 3.191756
• 摩尔折射率: 97.3442 cm^3
• 极化性: 35.37672 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: 2.56
• LOG S: -3.77
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3