N,N-dimethyl-6-(quinolin-3-yl)pyrazine-2-carboxamide

• ChemBase编号: 464619
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: c1(nc(c2cc3c(nc2)cccc3)cnc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1cncc(n1)c1cnc2c(c1)cccc2)N(C)C
• InChI: InChI=1S/C16H14N4O/c1-20(2)16(21)15-10-17-9-14(19-15)12-7-11-5-3-4-6-13(11)18-8-12/h3-10H,1-2H3
• InChIKey: GQWLSLHKZHAVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(quinolin-3-yl)pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-(quinolin-3-yl)pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-quinolin-3-ylpyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4077761
• LogD (pH = 7.4): 1.4124146
• Log P: 1.412474
• 摩尔折射率: 78.9295 cm^3
• 极化性: 32.67622 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.85
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2