2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 678951
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1c(C)nc([nH]c1=O)C)Cc1sccc1C
• InChI: InChI=1S/C17H23N3O3S/c1-11-5-8-24-15(11)10-20(6-7-23-4)16(21)9-14-12(2)18-13(3)19-17(14)22/h5,8H,6-7,9-10H2,1-4H3,(H,18,19,22)
• InChIKey: OTGASNIKDARNKQ-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-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]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): 0.95698065
• LogD (pH = 7.4): 0.9512633
• Log P: 0.957076
• 摩尔折射率: 94.9951 cm^3
• 极化性: 35.747135 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.26
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7