N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 767144
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C19H28N4O3/c1-12-16(19(26)21-13(2)20-12)10-17(24)22-14-9-18(25)23(11-14)15-7-5-3-4-6-8-15/h14-15H,3-11H2,1-2H3,(H,22,24)(H,20,21,26)
• InChIKey: TXXWAGWFXLFCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.117001794
• LogD (pH = 7.4): 0.11127414
• Log P: 0.117086485
• 摩尔折射率: 98.2272 cm^3
• 极化性: 37.685226 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4