N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 708404
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)NC(C2CC2)c2nccc(c2)C)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C21H28N4O2/c1-15-7-8-22-18(13-15)20(16-3-4-16)23-21(26)19-6-5-17(27-19)14-25-11-9-24(2)10-12-25/h5-8,13,16,20H,3-4,9-12,14H2,1-2H3,(H,23,26)
• InChIKey: HYQOZRKTYPMLIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.873224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35993138
• LogD (pH = 7.4): 1.4241257
• Log P: 1.9105538
• 摩尔折射率: 105.5563 cm^3
• 极化性: 40.49593 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 0.59
• LOG S: -1.09
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6