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

• ChemBase编号: 209459
• 分子式: C21H17ClN4O3
• 平均质量: 408.83768
• 单一同位素质量: 408.0989181
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C21H17ClN4O3/c22-11-4-3-5-12(10-11)26-20(28)16(19(27)25-21(26)29)18-17-14(8-9-23-18)13-6-1-2-7-15(13)24-17/h1-7,10,18,23-24,27H,8-9H2,(H,25,29)
• InChIKey: RMAQUNDUMIIBMU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265369
• PubChem CID: 4835535

理论计算性质

• Acid pKa: 5.61559
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.1899995
• LogD (pH = 7.4): 1.3926163
• Log P: 1.4643443
• 摩尔折射率: 117.8472 cm^3
• 极化性: 42.64778 Å^3
• 极化表面积: 97.46 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