5-{3-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 218760
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(c([nH]c(=S)[nH]c1=O)O)C1c2c(c3c([nH]2)cccc3)CC(N1)CC
• Canonical SMILES: CCC1NC(c2c(O)[nH]c(=S)[nH]c2=O)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C17H18N4O2S/c1-2-8-7-10-9-5-3-4-6-11(9)19-13(10)14(18-8)12-15(22)20-17(24)21-16(12)23/h3-6,8,14,18-19H,2,7H2,1H3,(H3,20,21,22,23,24)
• InChIKey: TYSKKCPATHSIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 5-{3-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-2-sulfanylidene-1,3-dihydropyrimidin-4-one

登记号

• PubChem SID: 164274670
• PubChem CID: 16408708

理论计算性质

• Acid pKa: 6.677047
• 质子受体: 3
• 质子供体: 5
• LogD (pH = 5.5): 0.47475567
• LogD (pH = 7.4): 1.5033438
• Log P: 1.4642781
• 摩尔折射率: 105.3018 cm^3
• 极化性: 38.259377 Å^3
• 极化表面积: 89.18 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