2-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 558661
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H20N4O3/c1-13-22-10-18(20(27)23-13)21(28)24-16-9-19(26)25(12-16)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,10,16H,9,11-12H2,1H3,(H,24,28)(H,22,23,27)
• InChIKey: XCTHKIZBKBJCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-methyl-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.011715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45236975
• LogD (pH = 7.4): 0.4432085
• Log P: 0.45249015
• 摩尔折射率: 103.3065 cm^3
• 极化性: 40.735176 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: 0.2
• LOG S: -3.42
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4