benzyl 3-(4-hydroxy-2-methylpyrimidine-5-amido)pyrrolidine-1-carboxylate

• ChemBase编号: 788415
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(C(=O)NC2CN(C(=O)OCc3ccccc3)CC2)c(nc(nc1)C)O
• Canonical SMILES: O=C(N1CCC(C1)NC(=O)c1cnc(nc1O)C)OCc1ccccc1
• InChI: InChI=1S/C18H20N4O4/c1-12-19-9-15(16(23)20-12)17(24)21-14-7-8-22(10-14)18(25)26-11-13-5-3-2-4-6-13/h2-6,9,14H,7-8,10-11H2,1H3,(H,21,24)(H,19,20,23)
• InChIKey: YNRYZLPTCXSNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-(4-hydroxy-2-methylpyrimidine-5-amido)pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 3-(4-hydroxy-2-methylpyrimidine-5-amido)pyrrolidine-1-carboxylate
• 别名: benzyl 3-{[(4-hydroxy-2-methylpyrimidin-5-yl)carbonyl]amino}pyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.946424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1722317
• LogD (pH = 7.4): 2.1721172
• Log P: 2.1722372
• 摩尔折射率: 94.7093 cm^3
• 极化性: 35.62867 Å^3
• 极化表面积: 104.65 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: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5