6-tert-butyl-N-[(1-ethylpiperidin-4-yl)methyl]-2-oxo-2,3-dihydropyrimidine-4-carboxamide

• ChemBase编号: 685115
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(=O)[nH]c(cc1C(C)(C)C)C(=O)NCC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CNC(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-5-21-8-6-12(7-9-21)11-18-15(22)13-10-14(17(2,3)4)20-16(23)19-13/h10,12H,5-9,11H2,1-4H3,(H,18,22)(H,19,20,23)
• InChIKey: NVIBFTZWNIWLCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.506056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0192397
• LogD (pH = 7.4): -0.5993694
• Log P: 0.39607903
• 摩尔折射率: 92.2996 cm^3
• 极化性: 35.017536 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: 0.0
• LOG S: -2.85
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5