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

• ChemBase编号: 409745
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c(nc(cc1)C)O)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccc(nc1O)C
• InChI: InChI=1S/C18H23N5O2/c1-13-5-6-15(18(25)21-13)17(24)20-12-14-4-3-7-19-16(14)23-10-8-22(2)9-11-23/h3-7H,8-12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: YPAXYQTWCGGKPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.196546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.036948673
• LogD (pH = 7.4): 1.6487954
• Log P: 1.9585738
• 摩尔折射率: 98.01 cm^3
• 极化性: 36.327374 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.74
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4