N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 321576
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccncn1)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H25N5O2/c1-27(15-19-9-10-24-16-26-19)22(29)13-21-23(30)25-11-12-28(21)14-18-7-4-6-17-5-2-3-8-20(17)18/h2-10,16,21H,11-15H2,1H3,(H,25,30)
• InChIKey: NPANAGWSBHKONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: N-methyl-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.965194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51213837
• LogD (pH = 7.4): 0.9062278
• Log P: 1.0771077
• 摩尔折射率: 114.785 cm^3
• 极化性: 45.423252 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.95
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6