2-{[(5-methylpyrazin-2-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 388552
• 分子式: C12H14N6O
• 平均质量: 258.27916
• 单一同位素质量: 258.1229091
• SMILES: N(C(=O)CNCc1ncc(nc1)C)c1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCc1cnc(cn1)C
• InChI: InChI=1S/C12H14N6O/c1-9-4-17-10(6-16-9)5-14-8-12(19)18-11-7-13-2-3-15-11/h2-4,6-7,14H,5,8H2,1H3,(H,15,18,19)
• InChIKey: RSJNZAHQMKTHLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-methylpyrazin-2-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[(5-methylpyrazin-2-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[(5-methylpyrazin-2-yl)methyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.337496
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.758305
• LogD (pH = 7.4): -1.6847376
• Log P: -1.6195103
• 摩尔折射率: 69.4231 cm^3
• 极化性: 26.377577 Å^3
• 极化表面积: 92.69 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: 2
• Log P: -0.82
• LOG S: -1.7
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5