2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}furan-3-carboxamide

• ChemBase编号: 458597
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)NCc2c(N3CCN(CC3)C)nccc2)c(occ1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccoc1C
• InChI: InChI=1S/C17H22N4O2/c1-13-15(5-11-23-13)17(22)19-12-14-4-3-6-18-16(14)21-9-7-20(2)8-10-21/h3-6,11H,7-10,12H2,1-2H3,(H,19,22)
• InChIKey: PAKOQHGLKVLUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}furan-3-carboxamide
• 别名: 2-methyl-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.410157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5516655
• LogD (pH = 7.4): 1.134638
• Log P: 1.4437907
• 摩尔折射率: 90.9441 cm^3
• 极化性: 33.48303 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.76
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4