2-(2-hydroxyethyl)-8-(pyridin-3-ylmethyl)-1H,2H,8H,9H-pyrido[4,3-b]1,6-naphthyridine-1,9-dione

• ChemBase编号: 223552
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c12c(=O)n(ccc1nc1c(c(=O)n(cc1)CCO)c2)Cc1cnccc1
• Canonical SMILES: OCCn1ccc2c(c1=O)cc1c(n2)ccn(c1=O)Cc1cccnc1
• InChI: InChI=1S/C19H16N4O3/c24-9-8-22-6-3-16-14(18(22)25)10-15-17(21-16)4-7-23(19(15)26)12-13-2-1-5-20-11-13/h1-7,10-11,24H,8-9,12H2
• InChIKey: YKTJOPSSHSPBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(pyridin-3-ylmethyl)-1H,2H,8H,9H-pyrido[4,3-b]1,6-naphthyridine-1,9-dione
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(pyridin-3-ylmethyl)pyrido[4,3-b]1,6-naphthyridine-1,9-dione

登记号

• PubChem SID: 164279462
• PubChem CID: 43865072

理论计算性质

• Acid pKa: 15.560256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11695093
• LogD (pH = 7.4): 0.18790963
• Log P: 0.18891424
• 摩尔折射率: 96.3039 cm^3
• 极化性: 35.537254 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 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