2-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-4-carboxamide

• ChemBase编号: 404710
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNc2nccc(C(=O)N)c2)cccn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNc1nccc(c1)C(=O)N
• InChI: InChI=1S/C23H26N6O/c1-17-5-2-3-7-20(17)28-11-13-29(14-12-28)23-19(6-4-9-26-23)16-27-21-15-18(22(24)30)8-10-25-21/h2-10,15H,11-14,16H2,1H3,(H2,24,30)(H,25,27)
• InChIKey: SICSQKZZDNVTAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-4-carboxamide
• IUPAC传统名: 2-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-4-carboxamide
• 别名: 2-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.87221
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3613923
• LogD (pH = 7.4): 3.1100643
• Log P: 3.1344125
• 摩尔折射率: 122.2744 cm^3
• 极化性: 44.21206 Å^3
• 极化表面积: 87.38 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.36
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6