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

• ChemBase编号: 630843
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)Cc1c(C)nc([nH]c1=O)C)C
• InChI: InChI=1S/C15H19N3O3/c1-9-5-6-12(21-9)8-18(4)14(19)7-13-10(2)16-11(3)17-15(13)20/h5-6H,7-8H2,1-4H3,(H,16,17,20)
• InChIKey: NDEGVNLSWKNGSD-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-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.217179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16252327
• LogD (pH = 7.4): -0.16825575
• Log P: -0.16244325
• 摩尔折射率: 79.5611 cm^3
• 极化性: 29.583786 Å^3
• 极化表面积: 74.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.03
• 极化表面积: 79.2 Å^2