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

• ChemBase编号: 211044
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)n(C)c(=O)n(c1=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C18H20N4O3/c1-20-9-8-11-10-6-4-5-7-12(10)19-14(11)15(20)13-16(23)21(2)18(25)22(3)17(13)24/h4-7,15,19,23H,8-9H2,1-3H3
• InChIKey: YFYYMMXNAPXICI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266954
• PubChem CID: 4837413

理论计算性质

• Acid pKa: 7.2330914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6018926
• LogD (pH = 7.4): 0.7865574
• Log P: 0.96135426
• 摩尔折射率: 103.4562 cm^3
• 极化性: 36.72645 Å^3
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 1
• 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