6-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 856640
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(N2CCN(Cc3cc(C=C)ccc3)CC2)cnc1)C(=O)N(C)C
• Canonical SMILES: C=Cc1cccc(c1)CN1CCN(CC1)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C20H25N5O/c1-4-16-6-5-7-17(12-16)15-24-8-10-25(11-9-24)19-14-21-13-18(22-19)20(26)23(2)3/h4-7,12-14H,1,8-11,15H2,2-3H3
• InChIKey: FLQBKDKLCNBXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}-N,N-dimethylpyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-[4-(3-vinylbenzyl)piperazin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27005783
• LogD (pH = 7.4): 1.8950121
• Log P: 2.23254
• 摩尔折射率: 105.3351 cm^3
• 极化性: 39.31022 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.77
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5