N-[(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 396071
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(oc(C(=O)NCc2nc([nH]c(=O)c2)CC)cc1)C(N1CCCCC1)C
• Canonical SMILES: CCc1nc(CNC(=O)c2ccc(o2)C(N2CCCCC2)C)cc(=O)[nH]1
• InChI: InChI=1S/C19H26N4O3/c1-3-17-21-14(11-18(24)22-17)12-20-19(25)16-8-7-15(26-16)13(2)23-9-5-4-6-10-23/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,20,25)(H,21,22,24)
• InChIKey: RIZMJSJSNRXYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 9.276205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3977149
• LogD (pH = 7.4): 0.36466634
• Log P: 0.89009464
• 摩尔折射率: 100.4831 cm^3
• 极化性: 37.600506 Å^3
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.62
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 6