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

• ChemBase编号: 573820
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCC1(CCOCC1)C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCC1(C)CCOCC1
• InChI: InChI=1S/C15H23N3O3/c1-10-12(14(20)18-11(2)17-10)8-13(19)16-9-15(3)4-6-21-7-5-15/h4-9H2,1-3H3,(H,16,19)(H,17,18,20)
• InChIKey: RUXLPXIVVUGTRQ-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-[(4-methyloxan-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(4-methyloxan-4-yl)methyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57071334
• LogD (pH = 7.4): -0.57642525
• Log P: -0.5706127
• 摩尔折射率: 80.2028 cm^3
• 极化性: 30.52899 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.73
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4