N-[(2-ethoxyphenyl)methyl]-2-(methylsulfanyl)-6-oxo-N-(prop-2-en-1-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 645720
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(c(=O)[nH]c(nc1)SC)C(=O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnc([nH]c1=O)SC)Cc1ccccc1OCC
• InChI: InChI=1S/C18H21N3O3S/c1-4-10-21(12-13-8-6-7-9-15(13)24-5-2)17(23)14-11-19-18(25-3)20-16(14)22/h4,6-9,11H,1,5,10,12H2,2-3H3,(H,19,20,22)
• InChIKey: KDTGFKBEXPLPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-2-(methylsulfanyl)-6-oxo-N-(prop-2-en-1-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-2-(methylsulfanyl)-4-oxo-N-(prop-2-en-1-yl)-3H-pyrimidine-5-carboxamide
• 别名: N-allyl-N-(2-ethoxybenzyl)-2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.451299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7469187
• LogD (pH = 7.4): 2.714756
• Log P: 2.747349
• 摩尔折射率: 99.946 cm^3
• 极化性: 38.128654 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: 2.1
• LOG S: -3.62
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8