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

• ChemBase编号: 214694
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H18N4O4/c1-21-16(23)12(15(22)20-17(21)24)14-13-9(5-6-18-14)10-7-8(25-2)3-4-11(10)19-13/h3-4,7,14,18-19,22H,5-6H2,1-2H3,(H,20,24)
• InChIKey: WQPPDOMXHRLGIE-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-methyl-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-methyl-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164270604
• PubChem CID: 4968071

理论计算性质

• Acid pKa: 6.0601063
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1377699
• LogD (pH = 7.4): -0.6228542
• Log P: -0.5790098
• 摩尔折射率: 99.728 cm^3
• 极化性: 35.576614 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