6-hydroxy-3-iodo-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: 211159
• 分子式: C16H15IN4O3
• 平均质量: 438.21977
• 单一同位素质量: 438.01888836
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)I)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)I)[nH]c1c2cccc1
• InChI: InChI=1S/C16H15IN4O3/c1-20-7-6-9-8-4-2-3-5-10(8)18-12(9)13(20)11-14(22)19-16(24)21(17)15(11)23/h2-5,13,18,22H,6-7H2,1H3,(H,19,24)
• InChIKey: YWQHYPHUSFBFLL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267069
• PubChem CID: 4837712

理论计算性质

• Acid pKa: 6.2700233
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.714491
• LogD (pH = 7.4): 0.6553622
• Log P: 1.6867313
• 摩尔折射率: 106.2036 cm^3
• 极化性: 38.12191 Å^3
• 极化表面积: 88.67 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