2-methoxy-N-[4-methyl-3-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 428155
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1C)NC(Cc1nccnc1)C
• Canonical SMILES: Cc1ccc(cc1NC(=O)NC(Cc1cnccn1)C)NC(=O)COC
• InChI: InChI=1S/C18H23N5O3/c1-12-4-5-14(22-17(24)11-26-3)9-16(12)23-18(25)21-13(2)8-15-10-19-6-7-20-15/h4-7,9-10,13H,8,11H2,1-3H3,(H,22,24)(H2,21,23,25)
• InChIKey: QUQSLVFXDRIVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[4-methyl-3-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[4-methyl-3-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]acetamide
• 别名: 2-methoxy-N-[4-methyl-3-({[(1-methyl-2-pyrazin-2-ylethyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.902635
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7022805
• LogD (pH = 7.4): 0.7022835
• Log P: 0.7022849
• 摩尔折射率: 99.7468 cm^3
• 极化性: 37.034687 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.55
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 7