2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(3-methoxyphenyl)methyl]acetamide

• ChemBase编号: 417561
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(CC(=O)N(Cc2cc(OC)ccc2)CCCC)c(nc(nc1C)N)C
• Canonical SMILES: CCCCN(C(=O)Cc1c(C)nc(nc1C)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H28N4O2/c1-5-6-10-24(13-16-8-7-9-17(11-16)26-4)19(25)12-18-14(2)22-20(21)23-15(18)3/h7-9,11H,5-6,10,12-13H2,1-4H3,(H2,21,22,23)
• InChIKey: GAOWHCVYHUAZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(3-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(3-methoxyphenyl)methyl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-(3-methoxybenzyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 2.59
• LOG S: -4.01
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 104.4243 cm^3
• 极化性: 39.410522 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.97319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1600378
• LogD (pH = 7.4): 2.3285468
• Log P: 2.3311946