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

• ChemBase编号: 214271
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCOC)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: COCCn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C18H20N4O4/c1-26-9-8-22-17(24)13(16(23)21-18(22)25)15-14-11(6-7-19-15)10-4-2-3-5-12(10)20-14/h2-5,15,19-20,23H,6-9H2,1H3,(H,21,25)
• InChIKey: IZVFWVQHWORQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-3-(2-methoxyethyl)-5-{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-3-(2-methoxyethyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164270181
• PubChem CID: 4869754

理论计算性质

• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 6.285633
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.9753262
• LogD (pH = 7.4): -0.28360885
• Log P: -0.25676656
• 摩尔折射率: 104.3083 cm^3
• 极化性: 37.430664 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds