4-[(2-aminopyridin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 576581
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: C1(=O)N(CCN(C1C)Cc1c(nccc1)N)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1cccnc1N)C
• InChI: InChI=1S/C15H24N4O/c1-11(2)9-19-8-7-18(12(3)15(19)20)10-13-5-4-6-17-14(13)16/h4-6,11-12H,7-10H2,1-3H3,(H2,16,17)
• InChIKey: PFLFBOOGTRPJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-aminopyridin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(2-aminopyridin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(2-amino-3-pyridinyl)methyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48755363
• LogD (pH = 7.4): 1.2041365
• Log P: 1.222437
• 摩尔折射率: 81.427 cm^3
• 极化性: 30.986822 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.19
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4