N-ethyl-2-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 490629
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1c(nccc1CN1CCN(CC(=O)NCC)CC1)CC
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccnc(n1)CC
• InChI: InChI=1S/C15H25N5O/c1-3-14-17-6-5-13(18-14)11-19-7-9-20(10-8-19)12-15(21)16-4-2/h5-6H,3-4,7-12H2,1-2H3,(H,16,21)
• InChIKey: AGIQOIWDAZMXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.18649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65292287
• LogD (pH = 7.4): 0.3814858
• Log P: 0.4397635
• 摩尔折射率: 83.5963 cm^3
• 极化性: 32.249153 Å^3
• 极化表面积: 61.36 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: -0.56
• LOG S: -2.16
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6