4,6-dihydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 501879
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c1(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)c(cc(nc1)O)O
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C18H16N4O4/c1-11-4-5-13(9-20-11)26-18-12(3-2-6-19-18)8-22-17(25)14-10-21-16(24)7-15(14)23/h2-7,9-10H,8H2,1H3,(H,22,25)(H2,21,23,24)
• InChIKey: IHGJDPLUNYAUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dihydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 4,6-dihydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 4,6-dihydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 8.8246355
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8421524
• LogD (pH = 7.4): 1.9604243
• Log P: 1.9824598
• 摩尔折射率: 93.5961 cm^3
• 极化性: 35.258247 Å^3
• 极化表面积: 117.46 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: 7
• 质子供体: 3
• Log P: -0.28
• LOG S: -2.84
• 极化表面积: 117.46 Å^2
• 可自由旋转的化学键: 5