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

• ChemBase编号: 211372
• 分子式: C23H19F3N4O3
• 平均质量: 456.4171696
• 单一同位素质量: 456.14092515
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1cc(C(F)(F)F)ccc1)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H19F3N4O3/c1-29-10-9-15-14-7-2-3-8-16(14)27-18(15)19(29)17-20(31)28-22(33)30(21(17)32)13-6-4-5-12(11-13)23(24,25)26/h2-8,11,19,27,31H,9-10H2,1H3,(H,28,33)
• InChIKey: SFNHXPDYDKJQJD-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-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164267282
• PubChem CID: 4838195

理论计算性质

• Acid pKa: 5.337881
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8952928
• LogD (pH = 7.4): 2.3024406
• Log P: 2.9789002
• 摩尔折射率: 124.3108 cm^3
• 极化性: 43.642124 Å^3
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 3
• 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