4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 323025
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCN(C(=O)C1)Cc1ccc(cc1)C)N
• InChI: InChI=1S/C21H29N5O/c1-4-5-6-18-16(3)23-21(22)24-20(18)26-12-11-25(19(27)14-26)13-17-9-7-15(2)8-10-17/h7-10H,4-6,11-14H2,1-3H3,(H2,22,23,24)
• InChIKey: BUMVJTXXILZHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 17.638262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0305264
• LogD (pH = 7.4): 3.3281796
• Log P: 3.7653568
• 摩尔折射率: 110.9315 cm^3
• 极化性: 40.908016 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.17
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6