2-[(3-methoxyphenyl)amino]-N-[(5-methylpyrazin-2-yl)methyl]butanamide

• ChemBase编号: 463177
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(NCc1ncc(nc1)C)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCc1cnc(cn1)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H22N4O2/c1-4-16(21-13-6-5-7-15(8-13)23-3)17(22)20-11-14-10-18-12(2)9-19-14/h5-10,16,21H,4,11H2,1-3H3,(H,20,22)
• InChIKey: IKIQBNTYUJTZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-[(5-methylpyrazin-2-yl)methyl]butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-[(5-methylpyrazin-2-yl)methyl]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-[(5-methylpyrazin-2-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.324309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77615803
• LogD (pH = 7.4): 0.7763238
• Log P: 0.7763264
• 摩尔折射率: 88.9045 cm^3
• 极化性: 33.96928 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.69
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7