N-[(5-methylpyrazin-2-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 426884
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(N2CCN(CC(=O)NCc3ncc(nc3)C)CC2)ncccn1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H21N7O/c1-13-9-20-14(10-19-13)11-21-15(24)12-22-5-7-23(8-6-22)16-17-3-2-4-18-16/h2-4,9-10H,5-8,11-12H2,1H3,(H,21,24)
• InChIKey: MKGQLNNTJJAQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.041273
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2753646
• LogD (pH = 7.4): -0.9265099
• Log P: -0.919628
• 摩尔折射率: 90.3186 cm^3
• 极化性: 34.16193 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.04
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5