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

• ChemBase编号: 212659
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccccc1)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)c1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H20N4O3/c1-25-12-11-15-14-9-5-6-10-16(14)23-18(15)19(25)17-20(27)24-22(29)26(21(17)28)13-7-3-2-4-8-13/h2-10,19,23,27H,11-12H2,1H3,(H,24,29)
• InChIKey: CRSQTJHLMZRDCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268569
• PubChem CID: 4965518

理论计算性质

• Acid pKa: 6.905325
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1523466
• LogD (pH = 7.4): 1.9400223
• Log P: 2.3530679
• 摩尔折射率: 118.3371 cm^3
• 极化性: 42.619064 Å^3
• 极化表面积: 88.67 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: Rare Derivatives of Natural Compounds