3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 664502
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C(=O)(N(C(c1ncncc1)C)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)C(c1ccncn1)C
• InChI: InChI=1S/C19H21N3O2/c1-14(17-9-11-20-13-21-17)22(4)18(23)16-7-5-6-15(12-16)8-10-19(2,3)24/h5-7,9,11-14,24H,1-4H3
• InChIKey: NECAQEQEZXURTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-(1-pyrimidin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.712739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1260607
• LogD (pH = 7.4): 2.1260827
• Log P: 2.1260831
• 摩尔折射率: 91.6832 cm^3
• 极化性: 35.204063 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.01
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5