2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 580723
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1cc(OCC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cc1c(C)nc([nH]c1=O)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C20H25N3O3/c1-5-10-23(13-16-8-7-9-17(11-16)26-6-2)19(24)12-18-14(3)21-15(4)22-20(18)25/h5,7-9,11H,1,6,10,12-13H2,2-4H3,(H,21,22,25)
• InChIKey: WUCGRQMOQKAZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(3-ethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.508047
• LogD (pH = 7.4): 1.5023227
• Log P: 1.5081353
• 摩尔折射率: 102.395 cm^3
• 极化性: 38.716236 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 1.39
• LOG S: -2.98
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8