6-oxo-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 513915
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(C(=O)NCc2c(N3CCN(c4ncccc4)CC3)nccc2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H22N6O2/c28-19-7-6-17(15-24-19)21(29)25-14-16-4-3-9-23-20(16)27-12-10-26(11-13-27)18-5-1-2-8-22-18/h1-9,15H,10-14H2,(H,24,28)(H,25,29)
• InChIKey: MTARMWPSWRDBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-oxo-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1H-pyridine-3-carboxamide
• 别名: 6-oxo-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.588043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.35378593
• LogD (pH = 7.4): 1.1277744
• Log P: 1.1929762
• 摩尔折射率: 112.6664 cm^3
• 极化性: 41.1467 Å^3
• 极化表面积: 90.46 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: 2
• Log P: -0.56
• LOG S: -2.88
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5