N-{1-[4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 568345
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(C(=O)N2CC(NC(=O)C)CC2)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C18H20N4O4/c1-12(23)20-13-7-8-22(10-13)18(25)15-9-19-16(21-17(15)24)11-26-14-5-3-2-4-6-14/h2-6,9,13H,7-8,10-11H2,1H3,(H,20,23)(H,19,21,24)
• InChIKey: QGCRMAKMTLSKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl}acetamide
• 别名: N-(1-{[4-hydroxy-2-(phenoxymethyl)pyrimidin-5-yl]carbonyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.565601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3272271
• LogD (pH = 7.4): 1.3269427
• Log P: 1.3272308
• 摩尔折射率: 94.4352 cm^3
• 极化性: 35.6884 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: -0.89
• LOG S: -2.35
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5