N-[(2-methoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 543532
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N(C(=O)c1ncc(nc1)C)(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ncc(nc1)C)Cc1cccnc1
• InChI: InChI=1S/C20H20N4O2/c1-15-10-23-18(12-22-15)20(25)24(13-16-6-5-9-21-11-16)14-17-7-3-4-8-19(17)26-2/h3-12H,13-14H2,1-2H3
• InChIKey: ROLVIHXUSBHROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
• 别名: N-(2-methoxybenzyl)-5-methyl-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3544644
• LogD (pH = 7.4): 1.4257071
• Log P: 1.4267164
• 摩尔折射率: 98.367 cm^3
• 极化性: 37.6252 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.66
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6