N-(2-methoxyethyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 661148
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cn1c(=O)nccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1cccnc1=O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H23N5O3/c1-12-14(13(2)19(3)18-12)10-20(8-9-24-4)15(22)11-21-7-5-6-17-16(21)23/h5-7H,8-11H2,1-4H3
• InChIKey: GVCRMCYIFPNIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(2-oxopyrimidin-1-yl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-(2-methoxyethyl)-2-(2-oxopyrimidin-1(2H)-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.16677
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8701195
• LogD (pH = 7.4): -0.86807454
• Log P: -0.86804837
• 摩尔折射率: 101.9764 cm^3
• 极化性: 33.76335 Å^3
• 极化表面积: 80.03 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: 5
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.52
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 7