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

• ChemBase编号: 473819
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N(C(Cc1nccnc1)C)(Cc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN(C(Cc1cnccn1)C)C
• InChI: InChI=1S/C17H22N4O/c1-13(10-17-11-18-8-9-19-17)21(3)12-15-4-6-16(7-5-15)20-14(2)22/h4-9,11,13H,10,12H2,1-3H3,(H,20,22)
• InChIKey: NWZQPPHVJKQUNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.01027
• LogD (pH = 7.4): -0.40418583
• Log P: 1.1765409
• 摩尔折射率: 88.3585 cm^3
• 极化性: 33.663494 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.06
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6