5-hydroxy-N-{2-[(5-hydroxypyridin-3-yl)formamido]propyl}pyridine-3-carboxamide

• ChemBase编号: 181411
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: C(=O)(c1cc(cnc1)O)NC(CNC(=O)c1cc(cnc1)O)C
• Canonical SMILES: CC(NC(=O)c1cncc(c1)O)CNC(=O)c1cncc(c1)O
• InChI: InChI=1S/C15H16N4O4/c1-9(19-15(23)11-3-13(21)8-17-6-11)4-18-14(22)10-2-12(20)7-16-5-10/h2-3,5-9,20-21H,4H2,1H3,(H,18,22)(H,19,23)
• InChIKey: LMMZHPWDSHTAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{2-[(5-hydroxypyridin-3-yl)formamido]propyl}pyridine-3-carboxamide
• IUPAC传统名: 5-hydroxy-N-{2-[(5-hydroxypyridin-3-yl)formamido]propyl}pyridine-3-carboxamide

登记号

• PubChem SID: 164237321
• PubChem CID: 652894

理论计算性质

• Acid pKa: 7.6949935
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.71803004
• LogD (pH = 7.4): -0.89435565
• Log P: -0.7023011
• 摩尔折射率: 82.164 cm^3
• 极化性: 30.631826 Å^3
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds