1-(4-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: 201862
• 分子式: C21H17ClN4O3
• 平均质量: 408.83768
• 单一同位素质量: 408.0989181
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccc(cc1)Cl)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Clc1ccc(cc1)n1c(=O)[nH]c(=O)c(c1O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C21H17ClN4O3/c22-11-5-7-12(8-6-11)26-20(28)16(19(27)25-21(26)29)18-17-14(9-10-23-18)13-3-1-2-4-15(13)24-17/h1-8,18,23-24,28H,9-10H2,(H,25,27,29)
• InChIKey: VJPVJRLHEBEUEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257772
• PubChem CID: 3766892

理论计算性质

• Acid pKa: 6.8525457
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.37346
• LogD (pH = 7.4): 2.4906037
• Log P: 2.4560413
• 摩尔折射率: 117.8472 cm^3
• 极化性: 42.646793 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