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

• ChemBase编号: 201967
• 分子式: C25H20N4O2S
• 平均质量: 440.5169
• 单一同位素质量: 440.1306969
• SMILES: n1(c(=S)[nH]c(c(c1=O)C1c2[nH]c3c(c2CCN1)cccc3)O)c1c2c(ccc1)cccc2
• Canonical SMILES: Oc1[nH]c(=S)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)c1cccc2c1cccc2
• InChI: InChI=1S/C25H20N4O2S/c30-23-20(22-21-17(12-13-26-22)16-9-3-4-10-18(16)27-21)24(31)29(25(32)28-23)19-11-5-7-14-6-1-2-8-15(14)19/h1-11,22,26-27,30H,12-13H2,(H,28,32)
• InChIKey: BIHDBPLZLQXXKS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257877
• PubChem CID: 3591939

理论计算性质

• Acid pKa: 6.3985925
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.6213017
• LogD (pH = 7.4): 3.3616319
• Log P: 3.4041939
• 摩尔折射率: 137.4835 cm^3
• 极化性: 51.746384 Å^3
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 1
• 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