2-{[(5-methylpyrazin-2-yl)methyl]amino}-N-[1-(4-propylphenyl)ethyl]acetamide

• ChemBase编号: 409538
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N(C(=O)CNCc1ncc(nc1)C)C(c1ccc(cc1)CCC)C
• Canonical SMILES: CCCc1ccc(cc1)C(NC(=O)CNCc1cnc(cn1)C)C
• InChI: InChI=1S/C19H26N4O/c1-4-5-16-6-8-17(9-7-16)15(3)23-19(24)13-20-11-18-12-21-14(2)10-22-18/h6-10,12,15,20H,4-5,11,13H2,1-3H3,(H,23,24)
• InChIKey: VJYGPNFMEAOVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-methylpyrazin-2-yl)methyl]amino}-N-[1-(4-propylphenyl)ethyl]acetamide
• IUPAC传统名: 2-{[(5-methylpyrazin-2-yl)methyl]amino}-N-[1-(4-propylphenyl)ethyl]acetamide
• 别名: 2-{[(5-methylpyrazin-2-yl)methyl]amino}-N-[1-(4-propylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.237774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47987717
• LogD (pH = 7.4): 1.6600894
• Log P: 1.7474154
• 摩尔折射率: 95.1396 cm^3
• 极化性: 37.282635 Å^3
• 极化表面积: 66.91 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.64
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8