N-{4-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]phenyl}pentanamide

• ChemBase编号: 554497
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)Nc1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O4/c1-3-4-5-15(23)19-13-6-8-14(9-7-13)20-16(24)11-22-10-12(2)17(25)21-18(22)26/h6-10H,3-5,11H2,1-2H3,(H,19,23)(H,20,24)(H,21,25,26)
• InChIKey: QJDSQPYVLJUIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]phenyl}pentanamide
• IUPAC传统名: N-{4-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamido]phenyl}pentanamide
• 别名: N-(4-{[2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]amino}phenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 9.998885
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5035907
• LogD (pH = 7.4): 1.5025244
• Log P: 1.5036043
• 摩尔折射率: 98.2769 cm^3
• 极化性: 36.32216 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 7