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

• ChemBase编号: 207836
• 分子式: C26H22N4O4
• 平均质量: 454.47728
• 单一同位素质量: 454.1641052
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H22N4O4/c1-34-15-9-10-19-18(13-15)17-11-12-27-23(22(17)28-19)21-24(31)29-26(33)30(25(21)32)20-8-4-6-14-5-2-3-7-16(14)20/h2-10,13,23,27-28,31H,11-12H2,1H3,(H,29,33)
• InChIKey: KBOMDUGLPHOAOV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263746
• PubChem CID: 4833697

理论计算性质

• Acid pKa: 5.895792
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.477291
• LogD (pH = 7.4): 1.8573772
• Log P: 1.9185107
• 摩尔折射率: 135.9558 cm^3
• 极化性: 50.809875 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds