6-tert-butyl-2-oxo-N-(1-propylpyrrolidin-3-yl)-2,3-dihydropyrimidine-4-carboxamide

• ChemBase编号: 621505
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)NC1CN(CC1)CCC
• Canonical SMILES: CCCN1CCC(C1)NC(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-5-7-20-8-6-11(10-20)17-14(21)12-9-13(16(2,3)4)19-15(22)18-12/h9,11H,5-8,10H2,1-4H3,(H,17,21)(H,18,19,22)
• InChIKey: ZUGXMXBUBXODEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-2-oxo-N-(1-propylpyrrolidin-3-yl)-2,3-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-tert-butyl-2-oxo-N-(1-propylpyrrolidin-3-yl)-3H-pyrimidine-4-carboxamide
• 别名: 6-tert-butyl-2-oxo-N-(1-propylpyrrolidin-3-yl)-2,3-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.345429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7111999
• LogD (pH = 7.4): -0.022103112
• Log P: 0.6948458
• 摩尔折射率: 87.1402 cm^3
• 极化性: 33.179024 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.62
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5