N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(pyrazin-2-yl)acetamide

• ChemBase编号: 821054
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)Cc1nccnc1
• Canonical SMILES: O=C(Cc1cnccn1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H17N5O/c1-10-7-11(2)19-13(18-10)3-4-17-14(20)8-12-9-15-5-6-16-12/h5-7,9H,3-4,8H2,1-2H3,(H,17,20)
• InChIKey: FWXZPJBHGMCZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(pyrazin-2-yl)acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(pyrazin-2-yl)acetamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.689682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16025697
• LogD (pH = 7.4): -0.15950109
• Log P: -0.15949142
• 摩尔折射率: 74.0687 cm^3
• 极化性: 28.452019 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.64
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5