6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 209654
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c1(c([nH]c(=O)[nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H16N4O4/c1-24-7-2-3-10-9(6-7)8-4-5-17-13(12(8)18-10)11-14(21)19-16(23)20-15(11)22/h2-3,6,13,17-18H,4-5H2,1H3,(H3,19,20,21,22,23)
• InChIKey: MIIDZCCWOWLYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,3-dihydropyrimidine-2,4-dione

登记号

• PubChem SID: 164265564
• PubChem CID: 4835738

理论计算性质

• Acid pKa: 6.0310264
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -1.3669511
• LogD (pH = 7.4): -0.87335527
• Log P: -0.82796925
• 摩尔折射率: 94.8313 cm^3
• 极化性: 33.74038 Å^3
• 极化表面积: 115.48 Å^2
• 可自由旋转的化学键: 2
• 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