4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 680537
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N(C(c1ccncn1)C)C)CC
• InChI: InChI=1S/C19H28N4O2/c1-6-17-15(12-23(7-2)8-3)11-18(25-17)19(24)22(5)14(4)16-9-10-20-13-21-16/h9-11,13-14H,6-8,12H2,1-5H3
• InChIKey: AFIMZAHPYNPHFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-(1-pyrimidin-4-ylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47520876
• LogD (pH = 7.4): 1.2989453
• Log P: 2.1597803
• 摩尔折射率: 100.2829 cm^3
• 极化性: 37.697075 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.16
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8