N-[(5-methylpyrazin-2-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 723833
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(oc(C(=O)NCc2ncc(nc2)C)cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCc1ncc(nc1)C)N1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c1-13-10-20-15(11-19-13)12-21-18(23)17-7-6-16(24-17)14(2)22-8-4-3-5-9-22/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,21,23)
• InChIKey: ZGINXGCYBUIPTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.05
• LOG S: -2.49
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 91.7731 cm^3
• 极化性: 35.131706 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.713674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7619758
• LogD (pH = 7.4): 0.005624134
• Log P: 0.7381182