N-(2-methoxyethyl)-3-methyl-4-({[2-(pyrazin-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 364917
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCOC)cc1)C)NCCc1nccnc1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)NCCc1cnccn1
• InChI: InChI=1S/C18H23N5O3/c1-13-11-14(17(24)21-9-10-26-2)3-4-16(13)23-18(25)22-6-5-15-12-19-7-8-20-15/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: HCTMUYATNCNYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-methyl-4-({[2-(pyrazin-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-methyl-4-({[2-(pyrazin-2-yl)ethyl]carbamoyl}amino)benzamide
• 别名: N-(2-methoxyethyl)-3-methyl-4-({[(2-pyrazin-2-ylethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.099752
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.24945726
• LogD (pH = 7.4): 0.24946097
• Log P: 0.24946184
• 摩尔折射率: 99.0302 cm^3
• 极化性: 36.834763 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.42
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 8