2,6-dimethoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 850600
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C19H25N5O3/c1-23-9-11-24(12-10-23)17-14(5-4-8-20-17)13-21-18(25)15-6-7-16(26-2)22-19(15)27-3/h4-8H,9-13H2,1-3H3,(H,21,25)
• InChIKey: BRDLJHWBROQFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.255465
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.23557532
• LogD (pH = 7.4): 1.4507307
• Log P: 1.7598839
• 摩尔折射率: 104.6775 cm^3
• 极化性: 39.009705 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.49
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4