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

• ChemBase编号: 817997
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)NCc2c(N3CCN(c4ncccc4)CC3)nccc2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-16-18(7-14-28-16)21(27)24-15-17-5-4-9-23-20(17)26-12-10-25(11-13-26)19-6-2-3-8-22-19/h2-9,14H,10-13,15H2,1H3,(H,24,27)
• InChIKey: WUXJZBGUNUJZNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1649374
• LogD (pH = 7.4): 2.6467438
• Log P: 2.711696
• 摩尔折射率: 109.5992 cm^3
• 极化性: 39.95158 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -5.59
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5