6-{4-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 418256
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(c2ccc(C(N(C)C)C)cc2)cnc1)C(=O)N(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1cncc(n1)C(=O)N(C)C)N(C)C
• InChI: InChI=1S/C17H22N4O/c1-12(20(2)3)13-6-8-14(9-7-13)15-10-18-11-16(19-15)17(22)21(4)5/h6-12H,1-5H3
• InChIKey: DCTOYJUZFGANTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{4-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-{4-[1-(dimethylamino)ethyl]phenyl}-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5909176
• LogD (pH = 7.4): -1.1675714E-4
• Log P: 1.6127912
• 摩尔折射率: 87.9697 cm^3
• 极化性: 34.922344 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4