N,5-dimethyl-4-phenyl-N-(pyrazin-2-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 482340
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: c1(C(=O)N(Cc2nccnc2)C)c(c(sc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1csc(c1c1ccccc1)C)Cc1cnccn1
• InChI: InChI=1S/C18H17N3OS/c1-13-17(14-6-4-3-5-7-14)16(12-23-13)18(22)21(2)11-15-10-19-8-9-20-15/h3-10,12H,11H2,1-2H3
• InChIKey: VXLWODWHAUJGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-4-phenyl-N-(pyrazin-2-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: N,5-dimethyl-4-phenyl-N-(pyrazin-2-ylmethyl)thiophene-3-carboxamide
• 别名: N,5-dimethyl-4-phenyl-N-(2-pyrazinylmethyl)-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7153637
• LogD (pH = 7.4): 2.7153666
• Log P: 2.7153666
• 摩尔折射率: 92.0047 cm^3
• 极化性: 36.013573 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.85
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4