2-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 710167
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNCC(=O)Nc1nccnc1)C
• Canonical SMILES: O=C(Nc1cnccn1)CNCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C16H18N6O2/c1-21-12-4-3-11(7-13(12)22(2)16(21)24)8-18-10-15(23)20-14-9-17-5-6-19-14/h3-7,9,18H,8,10H2,1-2H3,(H,19,20,23)
• InChIKey: VGOXVSVAIHUTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.338038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4411752
• LogD (pH = 7.4): -0.7218621
• Log P: -0.13484514
• 摩尔折射率: 89.8362 cm^3
• 极化性: 33.519547 Å^3
• 极化表面积: 90.46 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: 2
• Log P: 0.45
• LOG S: -1.97
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 5