N-[(2-methoxyphenyl)methyl]-2-{methyl[1-(pyrimidin-4-yl)ethyl]amino}acetamide

• ChemBase编号: 637575
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N(C(c1ncncc1)C)(CC(=O)NCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CNC(=O)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C17H22N4O2/c1-13(15-8-9-18-12-20-15)21(2)11-17(22)19-10-14-6-4-5-7-16(14)23-3/h4-9,12-13H,10-11H2,1-3H3,(H,19,22)
• InChIKey: GKUSFPAKTZHFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-{methyl[1-(pyrimidin-4-yl)ethyl]amino}acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-{methyl[1-(pyrimidin-4-yl)ethyl]amino}acetamide
• 别名: N-(2-methoxybenzyl)-2-[methyl(1-pyrimidin-4-ylethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.856393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67445624
• LogD (pH = 7.4): 1.0937829
• Log P: 1.1028869
• 摩尔折射率: 89.116 cm^3
• 极化性: 34.428196 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 0.83
• LOG S: -2.2
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7