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

• ChemBase编号: 765039
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(cc(oc1CC)C(=O)NCc1ncc(nc1)C)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCc1cnc(cn1)C)CC
• InChI: InChI=1S/C18H26N4O2/c1-5-16-14(12-22(6-2)7-3)8-17(24-16)18(23)21-11-15-10-19-13(4)9-20-15/h8-10H,5-7,11-12H2,1-4H3,(H,21,23)
• InChIKey: LYPBNVARDHVLRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.059975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.651049
• LogD (pH = 7.4): 0.12310082
• Log P: 0.98687553
• 摩尔折射率: 94.5057 cm^3
• 极化性: 35.779533 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.92
• LOG S: -3.25
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8