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

• ChemBase编号: 209411
• 分子式: C22H19FN4O4
• 平均质量: 422.4090632
• 单一同位素质量: 422.13903333
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1ccccc1F
• InChI: InChI=1S/C22H19FN4O4/c1-31-11-6-7-15-13(10-11)12-8-9-24-19(18(12)25-15)17-20(28)26-22(30)27(21(17)29)16-5-3-2-4-14(16)23/h2-7,10,19,24-25,28H,8-9H2,1H3,(H,26,30)
• InChIKey: GELXPOOMVRUBOO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265321
• PubChem CID: 4835476

理论计算性质

• 质子供体: 4
• LogD (pH = 5.5): 0.5024877
• LogD (pH = 7.4): 0.6321487
• Log P: 0.7057177
• 摩尔折射率: 119.722 cm^3
• 极化性: 42.978325 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 5.469997
• 质子受体: 5

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds