N-{4-methyl-2-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamido]phenyl}pentanamide

• ChemBase编号: 568754
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(=O)n(CC(=O)Nc2c(NC(=O)CCCC)ccc(c2)C)cccn1
• Canonical SMILES: Cc1cc(NC(=O)Cn2cccnc2=O)c(cc1)NC(=O)CCCC
• InChI: InChI=1S/C18H22N4O3/c1-3-4-6-16(23)20-14-8-7-13(2)11-15(14)21-17(24)12-22-10-5-9-19-18(22)25/h5,7-11H,3-4,6,12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: SCGWNNFCBGLLTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.961294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8303596
• LogD (pH = 7.4): 1.8303481
• Log P: 1.8303598
• 摩尔折射率: 98.0705 cm^3
• 极化性: 35.731476 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 1.14
• LOG S: -2.67
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7